Na3Co2(AsO4)(As2O7): a new sodium cobalt arsenate
Identifieur interne : 000355 ( Pmc/Corpus ); précédent : 000354; suivant : 000356Na3Co2(AsO4)(As2O7): a new sodium cobalt arsenate
Auteurs : Abderrahmen Guesmi ; Ahmed DrissSource :
- Acta Crystallographica Section E: Structure Reports Online [ 1600-5368 ] ; 2012.
Abstract
In the title compound, trisodium dicobalt arsenate diarsenate, Na3Co2AsO4As2O7, the two Co atoms, one of the two As and three of the seven O atoms lie on special positions, with site symmetries 2 and
Url:
DOI: 10.1107/S1600536812027791
PubMed: 22807699
PubMed Central: 3393142
Links to Exploration step
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en">Na<sub>3</sub>Co<sub>2</sub>(AsO<sub>4</sub>)(As<sub>2</sub>O<sub>7</sub>): a new sodium cobalt arsenate</title><author><name sortKey="Guesmi, Abderrahmen" sort="Guesmi, Abderrahmen" uniqKey="Guesmi A" first="Abderrahmen" last="Guesmi">Abderrahmen Guesmi</name><affiliation><nlm:aff id="a">Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences, El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff></affiliation><affiliation><nlm:aff id="b">Institut Préparatoire aux Etudes d’Ingénieurs d’El Manar, BP 244 El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Driss, Ahmed" sort="Driss, Ahmed" uniqKey="Driss A" first="Ahmed" last="Driss">Ahmed Driss</name><affiliation><nlm:aff id="a">Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences, El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">PMC</idno><idno type="pmid">22807699</idno><idno type="pmc">3393142</idno><idno type="url">http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3393142</idno><idno type="RBID">PMC:3393142</idno><idno type="doi">10.1107/S1600536812027791</idno><date when="2012">2012</date><idno type="wicri:Area/Pmc/Corpus">000355</idno><idno type="wicri:explorRef" wicri:stream="Pmc" wicri:step="Corpus" wicri:corpus="PMC">000355</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a" type="main">Na<sub>3</sub>Co<sub>2</sub>(AsO<sub>4</sub>)(As<sub>2</sub>O<sub>7</sub>): a new sodium cobalt arsenate</title><author><name sortKey="Guesmi, Abderrahmen" sort="Guesmi, Abderrahmen" uniqKey="Guesmi A" first="Abderrahmen" last="Guesmi">Abderrahmen Guesmi</name><affiliation><nlm:aff id="a">Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences, El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff></affiliation><affiliation><nlm:aff id="b">Institut Préparatoire aux Etudes d’Ingénieurs d’El Manar, BP 244 El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff></affiliation></author><author><name sortKey="Driss, Ahmed" sort="Driss, Ahmed" uniqKey="Driss A" first="Ahmed" last="Driss">Ahmed Driss</name><affiliation><nlm:aff id="a">Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences, El Manar II, 2092 Tunis,<country>Tunisia</country></nlm:aff></affiliation></author></analytic><series><title level="j">Acta Crystallographica Section E: Structure Reports Online</title><idno type="eISSN">1600-5368</idno><imprint><date when="2012">2012</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en"><p>In the title compound, trisodium dicobalt arsenate diarsenate, Na<sub>3</sub>Co<sub>2</sub>AsO<sub>4</sub>As<sub>2</sub>O<sub>7</sub>, the two Co atoms, one of the two As and three of the seven O atoms lie on special positions, with site symmetries 2 and <italic>m</italic> for the Co, <italic>m</italic> for the As, and 2 and twice <italic>m</italic> for the O atoms. The two Na atoms are disordered over two general and special positions [occupancies 0.72 (3):0.28 (3) and 0.940 (6):0.060 (6), respectively]. The main structural feature is the association of the CoO<sub>6</sub> octahedra in the <italic>ab</italic> plane, forming Co<sub>4</sub>O<sub>20</sub> units, which are corner- and edge-connected <italic>via</italic> AsO<sub>4</sub> and As<sub>2</sub>O<sub>7</sub> arsenate groups, giving rise to a complex polyhedral connectivity with small tunnels, such as those running along the <italic>b</italic>- and <italic>c</italic>-axis directions, in which the Na<sup>+</sup> ions reside. The structural model is validated by both bond-valence-sum and charge-distribution methods, and the distortion of the coordination polyhedra is analyzed by means of the effective coordination number.</p></div></front><back><div1 type="bibliography"><listBibl><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct><biblStruct></biblStruct></listBibl></div1></back></TEI><pmc article-type="research-article"><pmc-dir>properties open_access</pmc-dir>
<front><journal-meta><journal-id journal-id-type="nlm-ta">Acta Crystallogr Sect E Struct Rep Online</journal-id><journal-id journal-id-type="iso-abbrev">Acta Crystallogr Sect E Struct Rep Online</journal-id><journal-id journal-id-type="publisher-id">Acta Cryst. E</journal-id><journal-title-group><journal-title>Acta Crystallographica Section E: Structure Reports Online</journal-title></journal-title-group><issn pub-type="epub">1600-5368</issn><publisher><publisher-name>International Union of Crystallography</publisher-name></publisher></journal-meta><article-meta><article-id pub-id-type="pmid">22807699</article-id><article-id pub-id-type="pmc">3393142</article-id><article-id pub-id-type="publisher-id">jj2142</article-id><article-id pub-id-type="doi">10.1107/S1600536812027791</article-id><article-id pub-id-type="coden">ACSEBH</article-id><article-id pub-id-type="pii">S1600536812027791</article-id><article-categories><subj-group subj-group-type="heading"><subject>Inorganic Papers</subject></subj-group></article-categories><title-group><article-title>Na<sub>3</sub>Co<sub>2</sub>(AsO<sub>4</sub>)(As<sub>2</sub>O<sub>7</sub>): a new sodium cobalt arsenate</article-title><alt-title><italic>Na<sub>3</sub>Co<sub>2</sub>(AsO<sub>4</sub>)(As<sub>2</sub>O<sub>7</sub>)</italic></alt-title></title-group><contrib-group><contrib contrib-type="author"><name><surname>Guesmi</surname><given-names>Abderrahmen</given-names></name><xref ref-type="aff" rid="a">a</xref><xref ref-type="aff" rid="b">b</xref><xref ref-type="corresp" rid="cor">*</xref></contrib><contrib contrib-type="author"><name><surname>Driss</surname><given-names>Ahmed</given-names></name><xref ref-type="aff" rid="a">a</xref></contrib><aff id="a"><label>a</label>Laboratoire de Matériaux et Cristallochimie, Faculté des Sciences, El Manar II, 2092 Tunis,<country>Tunisia</country></aff><aff id="b"><label>b</label>Institut Préparatoire aux Etudes d’Ingénieurs d’El Manar, BP 244 El Manar II, 2092 Tunis,<country>Tunisia</country></aff></contrib-group><author-notes><corresp id="cor">Correspondence e-mail: <email>abderrahmen.guesmi@ipeim.rnu.tn</email></corresp></author-notes><pub-date pub-type="collection"><day>01</day><month>7</month><year>2012</year></pub-date><pub-date pub-type="epub"><day>27</day><month>6</month><year>2012</year></pub-date><pub-date pub-type="pmc-release"><day>27</day><month>6</month><year>2012</year></pub-date><pmc-comment> PMC Release delay is 0 months and 0 days and was based on the
<volume>68</volume><issue>Pt 7</issue><issue-id pub-id-type="publisher-id">e120700</issue-id><fpage>i58</fpage><lpage>i58</lpage><history><date date-type="received"><day>28</day><month>5</month><year>2012</year></date><date date-type="accepted"><day>19</day><month>6</month><year>2012</year></date></history><permissions><copyright-statement>© Guesmi and Driss 2012</copyright-statement><copyright-year>2012</copyright-year><license license-type="open-access" xlink:href="http://creativecommons.org/licenses/by/2.0/uk/"><license-p>This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.</license-p></license></permissions><self-uri xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536812027791">A full version of this article is available from Crystallography Journals Online.</self-uri><abstract><p>In the title compound, trisodium dicobalt arsenate diarsenate, Na<sub>3</sub>Co<sub>2</sub>AsO<sub>4</sub>As<sub>2</sub>O<sub>7</sub>, the two Co atoms, one of the two As and three of the seven O atoms lie on special positions, with site symmetries 2 and <italic>m</italic> for the Co, <italic>m</italic> for the As, and 2 and twice <italic>m</italic> for the O atoms. The two Na atoms are disordered over two general and special positions [occupancies 0.72 (3):0.28 (3) and 0.940 (6):0.060 (6), respectively]. The main structural feature is the association of the CoO<sub>6</sub> octahedra in the <italic>ab</italic> plane, forming Co<sub>4</sub>O<sub>20</sub> units, which are corner- and edge-connected <italic>via</italic> AsO<sub>4</sub> and As<sub>2</sub>O<sub>7</sub> arsenate groups, giving rise to a complex polyhedral connectivity with small tunnels, such as those running along the <italic>b</italic>- and <italic>c</italic>-axis directions, in which the Na<sup>+</sup> ions reside. The structural model is validated by both bond-valence-sum and charge-distribution methods, and the distortion of the coordination polyhedra is analyzed by means of the effective coordination number.</p></abstract></article-meta></front><body><sec id="sec1"><title>Related literature
</title><p>For related structures, see: Ruiz-Valero <italic>et al.</italic> (1996<xref ref-type="bibr" rid="bb14"> ▶</xref>); Ben Smail & Jouini (2005<xref ref-type="bibr" rid="bb2"> ▶</xref>); Guesmi & Driss (2002<italic>a</italic><xref ref-type="bibr" rid="bb7"> ▶</xref>,<italic>b</italic><xref ref-type="bibr" rid="bb8"> ▶</xref>). For bond-valence analysis, see: Brown (2002<xref ref-type="bibr" rid="bb4"> ▶</xref>); Adams (2003<xref ref-type="bibr" rid="bb1"> ▶</xref>). For the charge distribution method, see: Nespolo <italic>et al.</italic> (2001<xref ref-type="bibr" rid="bb12"> ▶</xref>); Nespolo (2001<xref ref-type="bibr" rid="bb11"> ▶</xref>); Guesmi <italic>et al.</italic> (2006<xref ref-type="bibr" rid="bb9"> ▶</xref>).</p></sec><sec id="sec2"><title>Experimental
</title><sec id="sec2.1"><title></title><sec id="sec2.1.1"><title>Crystal data
</title><p><list list-type="simple"><list-item><p>Na<sub>3</sub>Co<sub>2</sub>(AsO<sub>4</sub>)(As<sub>2</sub>O<sub>7</sub>)</p></list-item><list-item><p><italic>M</italic><italic><sub>r</sub></italic> = 587.59</p></list-item><list-item><p>Monoclinic, <inline-formula><inline-graphic xlink:href="e-68-00i58-efi3.jpg" mimetype="image" mime-subtype="gif"></inline-graphic></inline-formula></p></list-item><list-item><p><italic>a</italic> = 10.484 (3) Å</p></list-item><list-item><p><italic>b</italic> = 16.309 (2) Å</p></list-item><list-item><p><italic>c</italic> = 6.531 (1) Å</p></list-item><list-item><p>β = 120.40 (2)°</p></list-item><list-item><p><italic>V</italic> = 963.2 (3) Å<sup>3</sup></p></list-item><list-item><p><italic>Z</italic> = 4</p></list-item><list-item><p>Mo <italic>K</italic>α radiation</p></list-item><list-item><p>μ = 13.87 mm<sup>−1</sup></p></list-item><list-item><p><italic>T</italic> = 293 K</p></list-item><list-item><p>0.20 × 0.10 × 0.10 mm</p></list-item></list></p></sec><sec id="sec2.1.2"><title>Data collection
</title><p><list list-type="simple"><list-item><p>Enraf–Nonius CAD-4 diffractometer</p></list-item><list-item><p>Absorption correction: ψ scan (North <italic>et al.</italic>, 1968<xref ref-type="bibr" rid="bb13"> ▶</xref>) <italic>T</italic><sub>min</sub> = 0.168, <italic>T</italic><sub>max</sub> = 0.338</p></list-item><list-item><p>1765 measured reflections</p></list-item><list-item><p>1183 independent reflections</p></list-item><list-item><p>998 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</p></list-item><list-item><p><italic>R</italic><sub>int</sub> = 0.041</p></list-item><list-item><p>2 standard reflections every 120 min intensity decay: 1%</p></list-item></list></p></sec><sec id="sec2.1.3"><title>Refinement
</title><p><list list-type="simple"><list-item><p><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.027</p></list-item><list-item><p><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.067</p></list-item><list-item><p><italic>S</italic> = 1.01</p></list-item><list-item><p>1183 reflections</p></list-item><list-item><p>103 parameters</p></list-item><list-item><p>Δρ<sub>max</sub> = 0.72 e Å<sup>−3</sup></p></list-item><list-item><p>Δρ<sub>min</sub> = −0.80 e Å<sup>−3</sup></p></list-item></list></p></sec></sec><sec id="d5e761"><title></title><p>Data collection: <italic>CAD-4 EXPRESS</italic> (Enraf–Nonius, 1995<xref ref-type="bibr" rid="bb5"> ▶</xref>); cell refinement: <italic>CAD-4 EXPRESS</italic>; data reduction: <italic>XCAD4</italic> (Harms & Wocadlo, 1995<xref ref-type="bibr" rid="bb10"> ▶</xref>); program(s) used to solve structure: <italic>SHELXS97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb15"> ▶</xref>); program(s) used to refine structure: <italic>SHELXL97</italic> (Sheldrick, 2008<xref ref-type="bibr" rid="bb15"> ▶</xref>); molecular graphics: <italic>DIAMOND</italic> (Brandenburg, 2001<xref ref-type="bibr" rid="bb3"> ▶</xref>); software used to prepare material for publication: <italic>WinGX</italic> (Farrugia, 1999<xref ref-type="bibr" rid="bb6"> ▶</xref>) and <italic>publCIF</italic> (Westrip, 2010)<xref ref-type="bibr" rid="bb16"> ▶</xref>.</p></sec></sec><sec sec-type="supplementary-material"><title>Supplementary Material</title><supplementary-material content-type="local-data" xlink:href="e-68-00i58-sup1.cif" position="float" xlink:type="simple"><p>Crystal structure: contains datablock(s) I, global. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536812027791/jj2142sup1.cif">10.1107/S1600536812027791/jj2142sup1.cif</ext-link></p><media mimetype="chemical" mime-subtype="x-cif" xlink:href="e-68-00i58-sup1.cif" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-68-00i58-Isup2.hkl" position="float" xlink:type="simple"><p>Structure factors: contains datablock(s) I. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536812027791/jj2142Isup2.hkl">10.1107/S1600536812027791/jj2142Isup2.hkl</ext-link></p><media mimetype="text" mime-subtype="plain" xlink:href="e-68-00i58-Isup2.hkl" position="float" xlink:type="simple"></media></supplementary-material><supplementary-material content-type="local-data" xlink:href="e-68-00i58-Isup3.cml" mimetype="chemical" mime-subtype="x-cml" position="float" xlink:type="simple"><p>Supplementary material file. DOI: <ext-link ext-link-type="uri" xlink:type="simple" xlink:href="http://dx.doi.org/10.1107/S1600536812027791/jj2142Isup3.cml">10.1107/S1600536812027791/jj2142Isup3.cml</ext-link></p></supplementary-material><supplementary-material position="float" xlink:type="simple"><p>Additional supplementary materials: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsupfiles?jj2142&file=jj2142sup0.html&mime=text/html" xlink:type="simple"> crystallographic information</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendcif?jj2142sup1&Qmime=cif" xlink:type="simple">3D view</ext-link>; <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/paper?jj2142&checkcif=yes" xlink:type="simple">checkCIF report</ext-link></p></supplementary-material></sec></body><back><fn-group><fn id="fnu1"><p>Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: <ext-link ext-link-type="uri" xlink:href="http://scripts.iucr.org/cgi-bin/sendsup?jj2142">JJ2142</ext-link>).</p></fn></fn-group><app-group><app><title>supplementary crystallographic
information</title><sec id="comment"><title>Comment </title><p>The rich chemistry of the A–Co–P/As–O crystallographic systems (A is a
monovalent cation), has been shown by the synthesis and crystal structures of
several compounds with particular crystallographic properties such as:
Na<sub>4</sub>Co<sub>3</sub>(PO<sub>4</sub>)<sub>2</sub>P<sub>2</sub>O<sub>7</sub>, a phosphate containing a three-dimensional
system of large intersecting tunnels (Ruiz-Valero <italic>et al.</italic> 1996),
AgCo<sub>3</sub>H<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub>, an alluaudite-like phosphate structure (Guesmi & Driss,
2002<italic>a</italic>), K<sub>2</sub>CoP<sub>2</sub>O<sub>7</sub>, a layered tetrahedral phosphate with
the mellilite structure (Guesmi & Driss, 2002<italic>b</italic>), <italic>etc</italic>.</p><p>For the case of arsenates, their
main structural difference if compared to phosphates is that arsenic
atoms can also adopt an octahedral
coordination; it is the case for example of the oxygen-deficient layered
sodium arsenate Na<sub>7</sub>As<sub>11</sub>O<sub>31</sub> (Guesmi <italic>et al.</italic> 2006).
Continuous
investigations on the crystal chemistry of the arsenates are performed because
arsenic is at the top of the priority of the most hazardous substances, but
less is known about its crystal structures.</p><p>We are interested in the present work in the crystal structure of the new
compound Na<sub>3</sub>Co<sub>2</sub>AsO<sub>4</sub>As<sub>2</sub>O<sub>7</sub> (I). The crystal structure of the
isostructural Na<sub>3</sub>Ni<sub>2</sub>(As<sub>0.1</sub>P<sub>0.9</sub>)O<sub>4</sub>(As<sub>1.3</sub>P<sub>0.7</sub>)O<sub>7</sub> compound and
ionic conductivity properties of its limiting arsenate has been
studied (Ben Smail & Jouini, 2005). The chemical formula of (I) has
been
established as a result of the crystal structure determination and the
obtained structural model is validated by means of charge distribution (CD)
(Nespolo <italic>et al.</italic> 2001, Nespolo, 2001) and bond valence
sum methods (BVS)
(Brown, 2002;
Adams, 2003) as the formal charges (Q) and valences (V) agree well with
the
expected values (Table 1).</p><p>The new compound (I) is an example of a mixed transition-metal arsenate,
representing the first cobalt arsenate built up from mono- and diarsenate
groups. In the asymetric unit, the crystal structure is built up from corner
and edge-sharing between cobalt octahedra and arsenate groups (Fig. 1). The
two crystallographically distinct cobalt atoms exhibit a slightly distorted
octahedral coordination with effective coordination numbers ECoN(Co1)=5.97
and ECoN(Co2)=5.62 and weighted average distances d<sub>med</sub>(Co1)=2.14 Å and
d<sub>med</sub>(Co2)=2.08 Å. The longest Co–O6 bond distances in the two octahedra
correspond to the three-coordinated oxygen atom, related also to As1.</p><p>The As1 tetrahedron, with a 2 + 2 coordination, shares its four
corners with five octahedra. The As2 tetrahedron, a more precisely a trigonal
pyramid (1 + 3 coordination), is more distorted with O5 as a
bridging oxygen in the As(2)<sub>2</sub>O<sub>7</sub> group (ECoN(As2)=3.89 and d<sub>med</sub>(As2)=1.69 Å). The other six corners in the diarsenate group are common with four Co1
and two Co2 octahedra. It is worth noting that the Co2 and As1 polyhedra share
a common edge which induces a strong repulsion between positive charges; this
type of connection was also observed in the structure of
Na<sub>4</sub>Co<sub>3</sub>(PO<sub>4</sub>)<sub>2</sub>P<sub>2</sub>O<sub>7</sub> (Ruiz-Valero <italic>et al.</italic> 1996).</p><p>The cobalt octahedra are associated in the <italic>ab</italic> plane to form the original
octahedral metallic units Co<sub>4</sub>O<sub>20</sub> which are corner- and edge-connected
<italic>via</italic> As(1)O<sub>4</sub> and As(2)<sub>2</sub>O<sub>7</sub> arsenate groups, giving rise to a
complex polyhedral connectivity which produces small tunnels, such as those
running along the <italic>b</italic> and <italic>c</italic> axis, where the sodium cations reside
(Figs. 2–4).</p><p>The anionic framework can be decomposed in a succession of alternate layers in
the <italic>ac</italic> plane, stacked along the crystallographic <italic>b</italic>-axis. They
are built up of Co1 octahedra and As(2)<sub>2</sub>O<sub>7</sub> groups in such a way that each
octahedron is corner-shared to four diarsenate groups (Fig. 3). These layers
are alternate by a chain type resulting from the connection between Co2 and
As1 polyhedra and formed by the centrosymmetric cyclic units [Co<sub>2</sub>As<sub>2</sub>O<sub>14</sub>]
(Fig. 4), each one of these units is connected to two neighbours by means of
mixed Co–O–As bridges.</p><p>The Na1 ions are split into two independent positions near <italic>c/2</italic>, Na1B
has the more distorted polyhedron and the ECoN(Na1B) is as low as 5.72.
The Na2 ions are also disordered with the Na2B polyhedron sandwiched by Na2A
ones which are off-centred around the Na2B positions.
The motion of sodium cations within the framewok of (I) by means of theoretical
studies and electrical measuremeents will be the subject of future works.</p></sec><sec id="experimental"><title>Experimental </title><p>The investigated compound was synthesized by a solid state reaction from a
mixture of Na<sub>2</sub>CO<sub>3</sub> (0.46 g, Fluka, 99.0%), cobalt (II and III) oxides (0.1 g, Fluka, 99.0%, Co 71% min.) and As<sub>2</sub>O<sub>5</sub> (0.33 g, Prolabo). The reaction
mixture was heated at 673 K for 24 h and progressively at 923 K and kept at
this temperature for three days. Finally, it was slowly cooled to room
temperature. The obtained pink crystals were separated from the excess flux by
washing the product in boiling water.</p></sec><sec id="refinement"><title>Refinement </title><p>The non-equivalent sodium ions are inserted in the anionic framework first in
two full-occupied general and special crystallographic sites. The Na1 atoms
are better described by a split model with two independent general positions,
refined with the same thermal paramaters. The highest Fourier peaks near the
Na2A site suggests that the Na2A position deviates from the full occupancy and
another partial-occupied position (Na2B) was introduced in the model, leading
to a lowering of <italic>R</italic> values and residual electron density peaks.</p></sec><sec id="figures"><title>Figures</title><fig id="Fap1"><label>Fig. 1.</label><caption><p>The asymmetric unit in (I) with atom-labelling scheme. Some symmetry-related O atoms are included to show the full coordination polyhedra around the Co and As atoms. Displacement ellipsoids are drawn at the 50% probability level [Symmetry codes: (i) -x+1, y, -z+2; (ii) x, y, z-1; (iii) x, -y+1, z-1; (iv) -x+1, y, -z+1; (v) -x+1, -y+1, -z+1; (vi) x, -y+1, z; (vii) x-1/2, -y+1/2, z.]</p></caption><graphic xlink:href="e-68-00i58-fig1"></graphic></fig><fig id="Fap2"><label>Fig. 2.</label><caption><p>Polyhedron framework structure of (I) viewed along the c axis.</p></caption><graphic xlink:href="e-68-00i58-fig2"></graphic></fig><fig id="Fap3"><label>Fig. 3.</label><caption><p>The polyhedral layers in the framework of (I); Na1 cations are on the periphery of tunnels parallel to [100].</p></caption><graphic xlink:href="e-68-00i58-fig3"></graphic></fig><fig id="Fap4"><label>Fig. 4.</label><caption><p>The connection between the chains parallel to [001]; Na2 cations are inside the resulted tunnels.</p></caption><graphic xlink:href="e-68-00i58-fig4"></graphic></fig></sec><sec id="tablewrapcrystaldatalong"><title>Crystal data</title><table-wrap position="anchor" id="d1e408"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Na<sub>3</sub>Co<sub>2</sub>(AsO<sub>4</sub>)(As<sub>2</sub>O<sub>7</sub>)</td><td rowspan="1" colspan="1"><italic>F</italic>(000) = 1096</td></tr><tr><td rowspan="1" colspan="1"><italic>M</italic><italic><sub>r</sub></italic> = 587.59</td><td rowspan="1" colspan="1"><italic>D</italic><sub>x</sub> = 4.052 Mg m<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">Monoclinic, <italic>C</italic>2/<italic>m</italic></td><td rowspan="1" colspan="1">Mo <italic>K</italic>α radiation, λ = 0.71073 Å</td></tr><tr><td rowspan="1" colspan="1">Hall symbol: -C 2y</td><td rowspan="1" colspan="1">Cell parameters from 25 reflections</td></tr><tr><td rowspan="1" colspan="1"><italic>a</italic> = 10.484 (3) Å</td><td rowspan="1" colspan="1">θ = 11.7–14.5°</td></tr><tr><td rowspan="1" colspan="1"><italic>b</italic> = 16.309 (2) Å</td><td rowspan="1" colspan="1">µ = 13.87 mm<sup>−</sup><sup>1</sup></td></tr><tr><td rowspan="1" colspan="1"><italic>c</italic> = 6.531 (1) Å</td><td rowspan="1" colspan="1"><italic>T</italic> = 293 K</td></tr><tr><td rowspan="1" colspan="1">β = 120.40 (2)°</td><td rowspan="1" colspan="1">Parallelepiped, pink</td></tr><tr><td rowspan="1" colspan="1"><italic>V</italic> = 963.2 (3) Å<sup>3</sup></td><td rowspan="1" colspan="1">0.20 × 0.10 × 0.10 mm</td></tr><tr><td rowspan="1" colspan="1"><italic>Z</italic> = 4</td><td rowspan="1" colspan="1"></td></tr></table></table-wrap></sec><sec id="tablewrapdatacollectionlong"><title>Data collection</title><table-wrap position="anchor" id="d1e539"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Enraf–Nonius CAD-4 diffractometer</td><td rowspan="1" colspan="1">998 reflections with <italic>I</italic> > 2σ(<italic>I</italic>)</td></tr><tr><td rowspan="1" colspan="1">Radiation source: fine-focus sealed tube</td><td rowspan="1" colspan="1"><italic>R</italic><sub>int</sub> = 0.041</td></tr><tr><td rowspan="1" colspan="1">Graphite monochromator</td><td rowspan="1" colspan="1">θ<sub>max</sub> = 28.0°, θ<sub>min</sub> = 2.5°</td></tr><tr><td rowspan="1" colspan="1">ω/2θ scans</td><td rowspan="1" colspan="1"><italic>h</italic> = −13→13</td></tr><tr><td rowspan="1" colspan="1">Absorption correction: ψ scan (North <italic>et al.</italic>, 1968)</td><td rowspan="1" colspan="1"><italic>k</italic> = −1→21</td></tr><tr><td rowspan="1" colspan="1"><italic>T</italic><sub>min</sub> = 0.168, <italic>T</italic><sub>max</sub> = 0.338</td><td rowspan="1" colspan="1"><italic>l</italic> = −8→3</td></tr><tr><td rowspan="1" colspan="1">1765 measured reflections</td><td rowspan="1" colspan="1">2 standard reflections every 120 min</td></tr><tr><td rowspan="1" colspan="1">1183 independent reflections</td><td rowspan="1" colspan="1"> intensity decay: 1%</td></tr></table></table-wrap></sec><sec id="tablewraprefinementdatalong"><title>Refinement</title><table-wrap position="anchor" id="d1e664"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="2"><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Refinement on <italic>F</italic><sup>2</sup></td><td rowspan="1" colspan="1">Primary atom site location: structure-invariant direct methods</td></tr><tr><td rowspan="1" colspan="1">Least-squares matrix: full</td><td rowspan="1" colspan="1">Secondary atom site location: difference Fourier map</td></tr><tr><td rowspan="1" colspan="1"><italic>R</italic>[<italic>F</italic><sup>2</sup> > 2σ(<italic>F</italic><sup>2</sup>)] = 0.027</td><td rowspan="1" colspan="1"><italic>w</italic> = 1/[σ<sup>2</sup>(<italic>F</italic><sub>o</sub><sup>2</sup>) + (0.0261<italic>P</italic>)<sup>2</sup>] where <italic>P</italic> = (<italic>F</italic><sub>o</sub><sup>2</sup> + 2<italic>F</italic><sub>c</sub><sup>2</sup>)/3</td></tr><tr><td rowspan="1" colspan="1"><italic>wR</italic>(<italic>F</italic><sup>2</sup>) = 0.067</td><td rowspan="1" colspan="1">(Δ/σ)<sub>max</sub> = 0.005</td></tr><tr><td rowspan="1" colspan="1"><italic>S</italic> = 1.01</td><td rowspan="1" colspan="1">Δρ<sub>max</sub> = 0.72 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">1183 reflections</td><td rowspan="1" colspan="1">Δρ<sub>min</sub> = −0.80 e Å<sup>−</sup><sup>3</sup></td></tr><tr><td rowspan="1" colspan="1">103 parameters</td><td rowspan="1" colspan="1">Extinction correction: <italic>SHELXL97</italic> (Sheldrick, 2008), Fc<sup>*</sup>=kFc[1+0.001xFc<sup>2</sup>λ<sup>3</sup>/sin(2θ)]<sup>-1/4</sup></td></tr><tr><td rowspan="1" colspan="1">0 restraints</td><td rowspan="1" colspan="1">Extinction coefficient: 0.00124 (17)</td></tr></table></table-wrap></sec><sec id="specialdetails"><title>Special details</title><table-wrap position="anchor" id="d1e837"><table rules="all" frame="box" style="table-layout:fixed"><tr><td rowspan="1" colspan="1">Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.</td></tr><tr><td rowspan="1" colspan="1">Refinement. Refinement of <italic>F</italic><sup>2</sup> against ALL reflections. The weighted <italic>R</italic>-factor
<italic>wR</italic> and goodness of fit <italic>S</italic> are based on <italic>F</italic><sup>2</sup>, conventional
<italic>R</italic>-factors <italic>R</italic> are based on <italic>F</italic>, with <italic>F</italic> set to zero for
negative <italic>F</italic><sup>2</sup>. The threshold expression of <italic>F</italic><sup>2</sup> >
σ(<italic>F</italic><sup>2</sup>) is used only for calculating <italic>R</italic>-factors(gt) <italic>etc</italic>.
and is not relevant to the choice of reflections for refinement.
<italic>R</italic>-factors based on <italic>F</italic><sup>2</sup> are statistically about twice as large
as those based on <italic>F</italic>, and <italic>R</italic>- factors based on ALL data will be
even larger.</td></tr></table></table-wrap></sec><sec id="tablewrapcoords"><title>Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å<sup>2</sup>)</title><table-wrap position="anchor" id="d1e936"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"><italic>x</italic></td><td rowspan="1" colspan="1"><italic>y</italic></td><td rowspan="1" colspan="1"><italic>z</italic></td><td rowspan="1" colspan="1"><italic>U</italic><sub>iso</sub>*/<italic>U</italic><sub>eq</sub></td><td rowspan="1" colspan="1">Occ. (<1)</td></tr><tr><td rowspan="1" colspan="1">Co1</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.32196 (5)</td><td rowspan="1" colspan="1">1.0000</td><td rowspan="1" colspan="1">0.0091 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Co2</td><td rowspan="1" colspan="1">0.29864 (9)</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.08408 (15)</td><td rowspan="1" colspan="1">0.0090 (2)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">As1</td><td rowspan="1" colspan="1">0.38970 (6)</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.67693 (11)</td><td rowspan="1" colspan="1">0.00692 (16)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">As2</td><td rowspan="1" colspan="1">0.11973 (5)</td><td rowspan="1" colspan="1">0.33430 (3)</td><td rowspan="1" colspan="1">0.76867 (8)</td><td rowspan="1" colspan="1">0.00892 (14)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.5206 (4)</td><td rowspan="1" colspan="1">0.2480 (2)</td><td rowspan="1" colspan="1">0.7535 (6)</td><td rowspan="1" colspan="1">0.0219 (8)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.2686 (3)</td><td rowspan="1" colspan="1">0.3079 (2)</td><td rowspan="1" colspan="1">0.7525 (6)</td><td rowspan="1" colspan="1">0.0173 (7)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.2608 (5)</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.7550 (8)</td><td rowspan="1" colspan="1">0.0097 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.1460 (3)</td><td rowspan="1" colspan="1">0.40124 (19)</td><td rowspan="1" colspan="1">0.9821 (6)</td><td rowspan="1" colspan="1">0.0136 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.0000</td><td rowspan="1" colspan="1">0.3884 (3)</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.0133 (9)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.5077 (3)</td><td rowspan="1" colspan="1">0.41858 (19)</td><td rowspan="1" colspan="1">0.7766 (6)</td><td rowspan="1" colspan="1">0.0126 (6)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O7</td><td rowspan="1" colspan="1">0.2869 (5)</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.3808 (8)</td><td rowspan="1" colspan="1">0.0193 (11)</td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">Na1A</td><td rowspan="1" colspan="1">0.1740 (18)</td><td rowspan="1" colspan="1">0.1692 (4)</td><td rowspan="1" colspan="1">0.5940 (15)</td><td rowspan="1" colspan="1">0.032 (2)</td><td rowspan="1" colspan="1">0.72 (3)</td></tr><tr><td rowspan="1" colspan="1">Na1B</td><td rowspan="1" colspan="1">0.225 (3)</td><td rowspan="1" colspan="1">0.1686 (13)</td><td rowspan="1" colspan="1">0.617 (4)</td><td rowspan="1" colspan="1">0.032 (2)</td><td rowspan="1" colspan="1">0.28 (3)</td></tr><tr><td rowspan="1" colspan="1">Na2A</td><td rowspan="1" colspan="1">0.0488 (3)</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">0.2908 (8)</td><td rowspan="1" colspan="1">0.0353 (11)</td><td rowspan="1" colspan="1">0.940 (6)</td></tr><tr><td rowspan="1" colspan="1">Na2B</td><td rowspan="1" colspan="1">−0.021 (6)</td><td rowspan="1" colspan="1">0.5000</td><td rowspan="1" colspan="1">−0.054 (13)</td><td rowspan="1" colspan="1">0.0353 (11)</td><td rowspan="1" colspan="1">0.060 (6)</td></tr></table></table-wrap></sec><sec id="tablewrapadps"><title>Atomic displacement parameters (Å<sup>2</sup>)</title><table-wrap position="anchor" id="d1e1162"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"><italic>U</italic><sup>11</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>22</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>33</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>12</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>13</sup></td><td rowspan="1" colspan="1"><italic>U</italic><sup>23</sup></td></tr><tr><td rowspan="1" colspan="1">Co1</td><td rowspan="1" colspan="1">0.0097 (4)</td><td rowspan="1" colspan="1">0.0075 (4)</td><td rowspan="1" colspan="1">0.0088 (4)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.0037 (3)</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">Co2</td><td rowspan="1" colspan="1">0.0094 (4)</td><td rowspan="1" colspan="1">0.0105 (4)</td><td rowspan="1" colspan="1">0.0067 (4)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.0038 (3)</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">As1</td><td rowspan="1" colspan="1">0.0077 (3)</td><td rowspan="1" colspan="1">0.0073 (3)</td><td rowspan="1" colspan="1">0.0047 (3)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.0023 (2)</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">As2</td><td rowspan="1" colspan="1">0.0091 (2)</td><td rowspan="1" colspan="1">0.0071 (2)</td><td rowspan="1" colspan="1">0.0073 (2)</td><td rowspan="1" colspan="1">−0.00090 (15)</td><td rowspan="1" colspan="1">0.00172 (18)</td><td rowspan="1" colspan="1">0.00007 (17)</td></tr><tr><td rowspan="1" colspan="1">O1</td><td rowspan="1" colspan="1">0.0297 (19)</td><td rowspan="1" colspan="1">0.0157 (17)</td><td rowspan="1" colspan="1">0.015 (2)</td><td rowspan="1" colspan="1">0.0132 (15)</td><td rowspan="1" colspan="1">0.0073 (16)</td><td rowspan="1" colspan="1">−0.0024 (15)</td></tr><tr><td rowspan="1" colspan="1">O2</td><td rowspan="1" colspan="1">0.0091 (14)</td><td rowspan="1" colspan="1">0.0211 (18)</td><td rowspan="1" colspan="1">0.0157 (18)</td><td rowspan="1" colspan="1">0.0020 (13)</td><td rowspan="1" colspan="1">0.0018 (14)</td><td rowspan="1" colspan="1">−0.0030 (14)</td></tr><tr><td rowspan="1" colspan="1">O3</td><td rowspan="1" colspan="1">0.0093 (19)</td><td rowspan="1" colspan="1">0.015 (2)</td><td rowspan="1" colspan="1">0.008 (2)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.0072 (18)</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">O4</td><td rowspan="1" colspan="1">0.0163 (14)</td><td rowspan="1" colspan="1">0.0152 (15)</td><td rowspan="1" colspan="1">0.0089 (15)</td><td rowspan="1" colspan="1">−0.0044 (13)</td><td rowspan="1" colspan="1">0.0061 (13)</td><td rowspan="1" colspan="1">−0.0053 (14)</td></tr><tr><td rowspan="1" colspan="1">O5</td><td rowspan="1" colspan="1">0.0128 (19)</td><td rowspan="1" colspan="1">0.011 (2)</td><td rowspan="1" colspan="1">0.008 (2)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">−0.0008 (18)</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">O6</td><td rowspan="1" colspan="1">0.0114 (13)</td><td rowspan="1" colspan="1">0.0098 (14)</td><td rowspan="1" colspan="1">0.0158 (16)</td><td rowspan="1" colspan="1">0.0014 (12)</td><td rowspan="1" colspan="1">0.0064 (13)</td><td rowspan="1" colspan="1">0.0017 (13)</td></tr><tr><td rowspan="1" colspan="1">O7</td><td rowspan="1" colspan="1">0.014 (2)</td><td rowspan="1" colspan="1">0.040 (3)</td><td rowspan="1" colspan="1">0.004 (2)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.005 (2)</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">Na1A</td><td rowspan="1" colspan="1">0.047 (6)</td><td rowspan="1" colspan="1">0.0192 (12)</td><td rowspan="1" colspan="1">0.021 (2)</td><td rowspan="1" colspan="1">0.012 (3)</td><td rowspan="1" colspan="1">0.011 (4)</td><td rowspan="1" colspan="1">−0.0034 (12)</td></tr><tr><td rowspan="1" colspan="1">Na1B</td><td rowspan="1" colspan="1">0.047 (6)</td><td rowspan="1" colspan="1">0.0192 (12)</td><td rowspan="1" colspan="1">0.021 (2)</td><td rowspan="1" colspan="1">0.012 (3)</td><td rowspan="1" colspan="1">0.011 (4)</td><td rowspan="1" colspan="1">−0.0034 (12)</td></tr><tr><td rowspan="1" colspan="1">Na2A</td><td rowspan="1" colspan="1">0.0179 (15)</td><td rowspan="1" colspan="1">0.0196 (17)</td><td rowspan="1" colspan="1">0.059 (3)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.0126 (18)</td><td rowspan="1" colspan="1">0.000</td></tr><tr><td rowspan="1" colspan="1">Na2B</td><td rowspan="1" colspan="1">0.0179 (15)</td><td rowspan="1" colspan="1">0.0196 (17)</td><td rowspan="1" colspan="1">0.059 (3)</td><td rowspan="1" colspan="1">0.000</td><td rowspan="1" colspan="1">0.0126 (18)</td><td rowspan="1" colspan="1">0.000</td></tr></table></table-wrap></sec><sec id="tablewrapgeomlong"><title>Geometric parameters (Å, º)</title><table-wrap position="anchor" id="d1e1449"><table rules="all" frame="box" style="table-layout:fixed" summary=""><colgroup span="4"><col span="1"></col><col span="1"></col><col span="1"></col><col span="1"></col></colgroup><tr><td rowspan="1" colspan="1">Co1—O1</td><td rowspan="1" colspan="1">2.108 (3)</td><td rowspan="1" colspan="1">Na1A—O6<sup>viii</sup></td><td rowspan="1" colspan="1">2.621 (11)</td></tr><tr><td rowspan="1" colspan="1">Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">2.108 (3)</td><td rowspan="1" colspan="1">Na1A—O2<sup>viii</sup></td><td rowspan="1" colspan="1">2.646 (11)</td></tr><tr><td rowspan="1" colspan="1">Co1—O2</td><td rowspan="1" colspan="1">2.141 (3)</td><td rowspan="1" colspan="1">Na1A—O1<sup>vii</sup></td><td rowspan="1" colspan="1">2.682 (13)</td></tr><tr><td rowspan="1" colspan="1">Co1—O2<sup>i</sup></td><td rowspan="1" colspan="1">2.141 (3)</td><td rowspan="1" colspan="1">Na1A—O4<sup>ix</sup></td><td rowspan="1" colspan="1">2.694 (10)</td></tr><tr><td rowspan="1" colspan="1">Co1—O6</td><td rowspan="1" colspan="1">2.177 (3)</td><td rowspan="1" colspan="1">Na1A—O7<sup>viii</sup></td><td rowspan="1" colspan="1">2.782 (7)</td></tr><tr><td rowspan="1" colspan="1">Co1—O6<sup>i</sup></td><td rowspan="1" colspan="1">2.177 (3)</td><td rowspan="1" colspan="1">Na1A—O6<sup>vii</sup></td><td rowspan="1" colspan="1">2.936 (13)</td></tr><tr><td rowspan="1" colspan="1">Co2—O3<sup>ii</sup></td><td rowspan="1" colspan="1">1.978 (4)</td><td rowspan="1" colspan="1">Na1B—O2</td><td rowspan="1" colspan="1">2.39 (2)</td></tr><tr><td rowspan="1" colspan="1">Co2—O7</td><td rowspan="1" colspan="1">2.003 (5)</td><td rowspan="1" colspan="1">Na1B—O2<sup>viii</sup></td><td rowspan="1" colspan="1">2.47 (2)</td></tr><tr><td rowspan="1" colspan="1">Co2—O4<sup>ii</sup></td><td rowspan="1" colspan="1">2.126 (3)</td><td rowspan="1" colspan="1">Na1B—O4<sup>ix</sup></td><td rowspan="1" colspan="1">2.53 (2)</td></tr><tr><td rowspan="1" colspan="1">Co2—O4<sup>iii</sup></td><td rowspan="1" colspan="1">2.126 (3)</td><td rowspan="1" colspan="1">Na1B—O7<sup>viii</sup></td><td rowspan="1" colspan="1">2.75 (2)</td></tr><tr><td rowspan="1" colspan="1">Co2—O6<sup>iv</sup></td><td rowspan="1" colspan="1">2.201 (3)</td><td rowspan="1" colspan="1">Na1B—O1<sup>viii</sup></td><td rowspan="1" colspan="1">2.83 (2)</td></tr><tr><td rowspan="1" colspan="1">Co2—O6<sup>v</sup></td><td rowspan="1" colspan="1">2.201 (3)</td><td rowspan="1" colspan="1">Na1B—O6<sup>viii</sup></td><td rowspan="1" colspan="1">2.87 (2)</td></tr><tr><td rowspan="1" colspan="1">As1—O3</td><td rowspan="1" colspan="1">1.669 (4)</td><td rowspan="1" colspan="1">Na2A—O7</td><td rowspan="1" colspan="1">2.257 (5)</td></tr><tr><td rowspan="1" colspan="1">As1—O7</td><td rowspan="1" colspan="1">1.671 (5)</td><td rowspan="1" colspan="1">Na2A—O5</td><td rowspan="1" colspan="1">2.480 (4)</td></tr><tr><td rowspan="1" colspan="1">As1—O6<sup>vi</sup></td><td rowspan="1" colspan="1">1.704 (3)</td><td rowspan="1" colspan="1">Na2A—O5<sup>x</sup></td><td rowspan="1" colspan="1">2.480 (4)</td></tr><tr><td rowspan="1" colspan="1">As1—O6</td><td rowspan="1" colspan="1">1.704 (3)</td><td rowspan="1" colspan="1">Na2A—O4<sup>xi</sup></td><td rowspan="1" colspan="1">2.501 (4)</td></tr><tr><td rowspan="1" colspan="1">As2—O1<sup>vii</sup></td><td rowspan="1" colspan="1">1.670 (3)</td><td rowspan="1" colspan="1">Na2A—O4<sup>x</sup></td><td rowspan="1" colspan="1">2.501 (4)</td></tr><tr><td rowspan="1" colspan="1">As2—O2</td><td rowspan="1" colspan="1">1.673 (3)</td><td rowspan="1" colspan="1">Na2B—O4<sup>xi</sup></td><td rowspan="1" colspan="1">2.27 (6)</td></tr><tr><td rowspan="1" colspan="1">As2—O4</td><td rowspan="1" colspan="1">1.680 (3)</td><td rowspan="1" colspan="1">Na2B—O4<sup>x</sup></td><td rowspan="1" colspan="1">2.27 (6)</td></tr><tr><td rowspan="1" colspan="1">As2—O5</td><td rowspan="1" colspan="1">1.790 (2)</td><td rowspan="1" colspan="1">Na2B—O4<sup>ii</sup></td><td rowspan="1" colspan="1">2.30 (5)</td></tr><tr><td rowspan="1" colspan="1">Na1A—O2</td><td rowspan="1" colspan="1">2.475 (9)</td><td rowspan="1" colspan="1">Na2B—O4<sup>iii</sup></td><td rowspan="1" colspan="1">2.30 (5)</td></tr><tr><td rowspan="1" colspan="1">Na1A—O1<sup>viii</sup></td><td rowspan="1" colspan="1">2.540 (12)</td><td rowspan="1" colspan="1">Na2B—O7<sup>xii</sup></td><td rowspan="1" colspan="1">2.51 (5)</td></tr><tr><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td><td rowspan="1" colspan="1"></td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O1<sup>i</sup></td><td rowspan="1" colspan="1">110.2 (2)</td><td rowspan="1" colspan="1">O3<sup>ii</sup>—Co2—O6<sup>iv</sup></td><td rowspan="1" colspan="1">94.87 (13)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O2</td><td rowspan="1" colspan="1">82.94 (14)</td><td rowspan="1" colspan="1">O7—Co2—O6<sup>iv</sup></td><td rowspan="1" colspan="1">95.48 (14)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O2</td><td rowspan="1" colspan="1">90.01 (14)</td><td rowspan="1" colspan="1">O4<sup>ii</sup>—Co2—O6<sup>iv</sup></td><td rowspan="1" colspan="1">93.63 (12)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O2<sup>i</sup></td><td rowspan="1" colspan="1">90.01 (14)</td><td rowspan="1" colspan="1">O4<sup>iii</sup>—Co2—O6<sup>iv</sup></td><td rowspan="1" colspan="1">167.77 (12)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O2<sup>i</sup></td><td rowspan="1" colspan="1">82.94 (14)</td><td rowspan="1" colspan="1">O3<sup>ii</sup>—Co2—O6<sup>v</sup></td><td rowspan="1" colspan="1">94.87 (13)</td></tr><tr><td rowspan="1" colspan="1">O2—Co1—O2<sup>i</sup></td><td rowspan="1" colspan="1">167.7 (2)</td><td rowspan="1" colspan="1">O7—Co2—O6<sup>v</sup></td><td rowspan="1" colspan="1">95.48 (14)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O6</td><td rowspan="1" colspan="1">81.33 (13)</td><td rowspan="1" colspan="1">O4<sup>ii</sup>—Co2—O6<sup>v</sup></td><td rowspan="1" colspan="1">167.77 (12)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O6</td><td rowspan="1" colspan="1">168.19 (14)</td><td rowspan="1" colspan="1">O4<sup>iii</sup>—Co2—O6<sup>v</sup></td><td rowspan="1" colspan="1">93.63 (12)</td></tr><tr><td rowspan="1" colspan="1">O2—Co1—O6</td><td rowspan="1" colspan="1">89.07 (13)</td><td rowspan="1" colspan="1">O6<sup>iv</sup>—Co2—O6<sup>v</sup></td><td rowspan="1" colspan="1">74.22 (16)</td></tr><tr><td rowspan="1" colspan="1">O2<sup>i</sup>—Co1—O6</td><td rowspan="1" colspan="1">99.88 (13)</td><td rowspan="1" colspan="1">O3—As1—O7</td><td rowspan="1" colspan="1">101.9 (2)</td></tr><tr><td rowspan="1" colspan="1">O1—Co1—O6<sup>i</sup></td><td rowspan="1" colspan="1">168.19 (14)</td><td rowspan="1" colspan="1">O3—As1—O6<sup>vi</sup></td><td rowspan="1" colspan="1">115.27 (14)</td></tr><tr><td rowspan="1" colspan="1">O1<sup>i</sup>—Co1—O6<sup>i</sup></td><td rowspan="1" colspan="1">81.33 (13)</td><td rowspan="1" colspan="1">O7—As1—O6<sup>vi</sup></td><td rowspan="1" colspan="1">111.14 (15)</td></tr><tr><td rowspan="1" colspan="1">O2—Co1—O6<sup>i</sup></td><td rowspan="1" colspan="1">99.88 (13)</td><td rowspan="1" colspan="1">O3—As1—O6</td><td rowspan="1" colspan="1">115.27 (14)</td></tr><tr><td rowspan="1" colspan="1">O2<sup>i</sup>—Co1—O6<sup>i</sup></td><td rowspan="1" colspan="1">89.07 (13)</td><td rowspan="1" colspan="1">O7—As1—O6</td><td rowspan="1" colspan="1">111.14 (14)</td></tr><tr><td rowspan="1" colspan="1">O6—Co1—O6<sup>i</sup></td><td rowspan="1" colspan="1">87.23 (18)</td><td rowspan="1" colspan="1">O6<sup>vi</sup>—As1—O6</td><td rowspan="1" colspan="1">102.4 (2)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>ii</sup>—Co2—O7</td><td rowspan="1" colspan="1">167.01 (18)</td><td rowspan="1" colspan="1">O1<sup>vii</sup>—As2—O2</td><td rowspan="1" colspan="1">111.18 (19)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>ii</sup>—Co2—O4<sup>ii</sup></td><td rowspan="1" colspan="1">87.38 (12)</td><td rowspan="1" colspan="1">O1<sup>vii</sup>—As2—O4</td><td rowspan="1" colspan="1">114.04 (17)</td></tr><tr><td rowspan="1" colspan="1">O7—Co2—O4<sup>ii</sup></td><td rowspan="1" colspan="1">84.15 (12)</td><td rowspan="1" colspan="1">O2—As2—O4</td><td rowspan="1" colspan="1">116.98 (16)</td></tr><tr><td rowspan="1" colspan="1">O3<sup>ii</sup>—Co2—O4<sup>iii</sup></td><td rowspan="1" colspan="1">87.38 (12)</td><td rowspan="1" colspan="1">O1<sup>vii</sup>—As2—O5</td><td rowspan="1" colspan="1">103.39 (16)</td></tr><tr><td rowspan="1" colspan="1">O7—Co2—O4<sup>iii</sup></td><td rowspan="1" colspan="1">84.15 (12)</td><td rowspan="1" colspan="1">O2—As2—O5</td><td rowspan="1" colspan="1">106.19 (13)</td></tr><tr><td rowspan="1" colspan="1">O4<sup>ii</sup>—Co2—O4<sup>iii</sup></td><td rowspan="1" colspan="1">98.49 (17)</td><td rowspan="1" colspan="1">O4—As2—O5</td><td rowspan="1" colspan="1">103.43 (16)</td></tr></table></table-wrap><p>Symmetry codes: (i) −<italic>x</italic>+1, <italic>y</italic>, −<italic>z</italic>+2; (ii) <italic>x</italic>, <italic>y</italic>, <italic>z</italic>−1; (iii) <italic>x</italic>, −<italic>y</italic>+1, <italic>z</italic>−1; (iv) −<italic>x</italic>+1, <italic>y</italic>, −<italic>z</italic>+1; (v) −<italic>x</italic>+1, −<italic>y</italic>+1, −<italic>z</italic>+1; (vi) <italic>x</italic>, −<italic>y</italic>+1, <italic>z</italic>; (vii) <italic>x</italic>−1/2, −<italic>y</italic>+1/2, <italic>z</italic>; (viii) −<italic>x</italic>+1/2, −<italic>y</italic>+1/2, −<italic>z</italic>+1; (ix) −<italic>x</italic>+1/2, −<italic>y</italic>+1/2, −<italic>z</italic>+2; (x) −<italic>x</italic>, −<italic>y</italic>+1, −<italic>z</italic>+1; (xi) −<italic>x</italic>, <italic>y</italic>, −<italic>z</italic>+1; (xii) −<italic>x</italic>, −<italic>y</italic>+1, −<italic>z</italic>.</p></sec><sec id="d1e2203"><title>Bond-valence-sum and charge distribution analysis.</title><table-wrap position="anchor" id="d1e2212"><table rules="all" frame="box" style="table-layout:fixed" summary=""><tr><td rowspan="1" colspan="1">Cation</td><td rowspan="1" colspan="1">q(i).sof(i)</td><td rowspan="1" colspan="1">V(i)</td><td rowspan="1" colspan="1">Q(i)</td><td rowspan="1" colspan="1">CN(i)</td><td rowspan="1" colspan="1">ECoN(i)</td><td rowspan="1" colspan="1">d<sub>moy</sub>(i)</td><td rowspan="1" colspan="1">d<sub>med</sub>(i)</td></tr><tr><td rowspan="1" colspan="1">Co1</td><td rowspan="1" colspan="1">2.00</td><td rowspan="1" colspan="1">1.87</td><td rowspan="1" colspan="1">2.01</td><td rowspan="1" colspan="1">6</td><td rowspan="1" colspan="1">5.97</td><td rowspan="1" colspan="1">2.14</td><td rowspan="1" colspan="1">2.14</td></tr><tr><td rowspan="1" colspan="1">Co2</td><td rowspan="1" colspan="1">2.00</td><td rowspan="1" colspan="1">2.05</td><td rowspan="1" colspan="1">2.03</td><td rowspan="1" colspan="1">6</td><td rowspan="1" colspan="1">5.62</td><td rowspan="1" colspan="1">2.11</td><td rowspan="1" colspan="1">2.08</td></tr><tr><td rowspan="1" colspan="1">As1</td><td rowspan="1" colspan="1">5.00</td><td rowspan="1" colspan="1">4.99</td><td rowspan="1" colspan="1">5.13</td><td rowspan="1" colspan="1">4</td><td rowspan="1" colspan="1">3.99</td><td rowspan="1" colspan="1">1.69</td><td rowspan="1" colspan="1">1.69</td></tr><tr><td rowspan="1" colspan="1">As2</td><td rowspan="1" colspan="1">5.00</td><td rowspan="1" colspan="1">4.93</td><td rowspan="1" colspan="1">4.94</td><td rowspan="1" colspan="1">4</td><td rowspan="1" colspan="1">3.89</td><td rowspan="1" colspan="1">1.70</td><td rowspan="1" colspan="1">1.69</td></tr><tr><td rowspan="1" colspan="1">Na1A</td><td rowspan="1" colspan="1">0.72</td><td rowspan="1" colspan="1">0.65</td><td rowspan="1" colspan="1">0.72</td><td rowspan="1" colspan="1">8</td><td rowspan="1" colspan="1">7.33</td><td rowspan="1" colspan="1">2.67</td><td rowspan="1" colspan="1">2.63</td></tr><tr><td rowspan="1" colspan="1">Na1B</td><td rowspan="1" colspan="1">0.28</td><td rowspan="1" colspan="1">0.25</td><td rowspan="1" colspan="1">0.27</td><td rowspan="1" colspan="1">8</td><td rowspan="1" colspan="1">5.72</td><td rowspan="1" colspan="1">2.74</td><td rowspan="1" colspan="1">2.58</td></tr><tr><td rowspan="1" colspan="1">Na2A</td><td rowspan="1" colspan="1">0.94</td><td rowspan="1" colspan="1">1.02</td><td rowspan="1" colspan="1">0.92</td><td rowspan="1" colspan="1">7</td><td rowspan="1" colspan="1">5.52</td><td rowspan="1" colspan="1">2.58</td><td rowspan="1" colspan="1">2.45</td></tr><tr><td rowspan="1" colspan="1">Na2B</td><td rowspan="1" colspan="1">0.06</td><td rowspan="1" colspan="1">0.07</td><td rowspan="1" colspan="1">0.06</td><td rowspan="1" colspan="1">6</td><td rowspan="1" colspan="1">4.78</td><td rowspan="1" colspan="1">2.45</td><td rowspan="1" colspan="1">2.31</td></tr></table></table-wrap><p><italic>q</italic>(<italic>i</italic>) = formal oxidation number;
<italic>sof</italic>(<italic>i</italic>) = site occupation factor;
<italic>d</italic><sub>moy</sub>(<italic>i</italic>) = arithmetic average distance;
<italic>d</italic><sub>med</sub>(<italic>i</italic>) = weighted average distance;
sodium CNs for <italic>d</italic>(Na–O)<sub>max</sub> = 3.10 Å;
σ<sub>cat</sub> = dispersion factor on cationic charges
measuring the deviation of the computed
charges (<italic>Q</italic>) with respect to the formal oxidation numbers;
σ<sub>cat</sub> =
[Σ<italic><sub>i</sub></italic>(<italic>q</italic><italic><sub>i</sub></italic>-<italic>Q</italic><italic><sub>i</sub></italic>)<sup>2</sup>/<italic>N</italic>-1]<sup>1/2</sup> =
0.055.</p></sec></app></app-group><ref-list><title>References</title><ref id="bb1"><mixed-citation publication-type="other">Adams, S. (2003). <italic>softBV</italic> University of Göttingen, Germany. http://kristall.uni-mki.gwdg.de/softBV/.</mixed-citation></ref><ref id="bb2"><mixed-citation publication-type="other">Ben Smail, R. & Jouini, T. (2005). <italic>Anal. Chem.</italic><bold>30</bold>, 119–132.</mixed-citation></ref><ref id="bb3"><mixed-citation publication-type="other">Brandenburg, K. (2001). <italic>DIAMOND</italic> University of Bonn, Germany.</mixed-citation></ref><ref id="bb4"><mixed-citation publication-type="other">Brown, I. D. (2002). <italic>The Chemical Bond in Inorganic Chemistry - The Bond Valence Model</italic> IUCr Monographs on Crystallography, 12. 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Cryst.</italic><bold>43</bold>, 920–925.</mixed-citation></ref></ref-list></back><floats-group><table-wrap id="table1" position="float"><label>Table 1</label><caption><title>Bond-valence-sum and charge distribution analysis</title></caption><table frame="hsides" rules="groups"><thead valign="bottom"><tr><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">Cation</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>q</italic>(<italic>i</italic>)·<italic>sof</italic>(<italic>i</italic>)</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>V</italic>(<italic>i</italic>)</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>Q</italic>(<italic>i</italic>)</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">CN(<italic>i</italic>)</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom">ECoN(<italic>i</italic>)</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>d</italic><sub>moy</sub>(<italic>i</italic>)</th><th style="border-bottom:1px solid black;" rowspan="1" colspan="1" align="left" valign="bottom"><italic>d</italic><sub>med</sub>(<italic>i</italic>)</th></tr></thead><tbody valign="top"><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co1</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.00</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.87</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.01</td><td style="" rowspan="1" colspan="1" align="left" valign="top">6</td><td style="" rowspan="1" colspan="1" align="left" valign="top">5.97</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.14</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.14</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Co2</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.00</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.05</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.03</td><td style="" rowspan="1" colspan="1" align="left" valign="top">6</td><td style="" rowspan="1" colspan="1" align="left" valign="top">5.62</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.11</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.08</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">As1</td><td style="" rowspan="1" colspan="1" align="left" valign="top">5.00</td><td style="" rowspan="1" colspan="1" align="left" valign="top">4.99</td><td style="" rowspan="1" colspan="1" align="left" valign="top">5.13</td><td style="" rowspan="1" colspan="1" align="left" valign="top">4</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.99</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.69</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.69</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">As2</td><td style="" rowspan="1" colspan="1" align="left" valign="top">5.00</td><td style="" rowspan="1" colspan="1" align="left" valign="top">4.93</td><td style="" rowspan="1" colspan="1" align="left" valign="top">4.94</td><td style="" rowspan="1" colspan="1" align="left" valign="top">4</td><td style="" rowspan="1" colspan="1" align="left" valign="top">3.89</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.70</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.69</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Na1<italic>A</italic></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.72</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.65</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.72</td><td style="" rowspan="1" colspan="1" align="left" valign="top">8</td><td style="" rowspan="1" colspan="1" align="left" valign="top">7.33</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.67</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.63</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Na1<italic>B</italic></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.28</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.25</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.27</td><td style="" rowspan="1" colspan="1" align="left" valign="top">8</td><td style="" rowspan="1" colspan="1" align="left" valign="top">5.72</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.74</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.58</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Na2<italic>A</italic></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.94</td><td style="" rowspan="1" colspan="1" align="left" valign="top">1.02</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.92</td><td style="" rowspan="1" colspan="1" align="left" valign="top">7</td><td style="" rowspan="1" colspan="1" align="left" valign="top">5.52</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.58</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.45</td></tr><tr><td style="" rowspan="1" colspan="1" align="left" valign="top">Na2<italic>B</italic></td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.06</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.07</td><td style="" rowspan="1" colspan="1" align="left" valign="top">0.06</td><td style="" rowspan="1" colspan="1" align="left" valign="top">6</td><td style="" rowspan="1" colspan="1" align="left" valign="top">4.78</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.45</td><td style="" rowspan="1" colspan="1" align="left" valign="top">2.31</td></tr></tbody></table><table-wrap-foot><p><italic>q</italic>(<italic>i</italic>) = formal oxidation number; <italic>sof</italic>(<italic>i</italic>) = site occupation factor; <italic>d</italic><sub>moy</sub>(<italic>i</italic>) = arithmetic average distance (Å); <italic>d</italic><sub>med</sub>(<italic>i</italic>) = weighted average distance (Å); sodium CNS for <italic>d</italic>(Na—O)<sub>max</sub> = 3.10 Å; σ<sub>cat</sub> = dispersion factor on cationic charges measuring the deviation of the computed charges (<italic>Q</italic>) with respect to the formal oxidation numbers; σ<sub>cat</sub> = [Σ<sub><italic>i</italic></sub>(<italic>q</italic><sub><italic>i</italic></sub>−<italic>Q</italic><sub><italic>i</italic></sub>)<sup>2</sup>/<italic>N</italic>−1]<sup>1/2</sup> = 0.055.</p></table-wrap-foot></table-wrap></floats-group></pmc></record>Pour manipuler ce document sous Unix (Dilib)
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