The new Hg-rich barium indium mercurides BaInxHg7-x (x=3.1) and BaInxHg11-x (x=0-2.8) Synthesis, crystal and electronic structure
Identifieur interne : 000343 ( Main/Repository ); précédent : 000342; suivant : 000344The new Hg-rich barium indium mercurides BaInxHg7-x (x=3.1) and BaInxHg11-x (x=0-2.8) Synthesis, crystal and electronic structure
Auteurs : RBID : Pascal:13-0250656Descripteurs français
- Pascal (Inist)
- Indium, Structure cristalline, Structure électronique, Creuset, Groupe espace, Cycle 8 chaînons, Cycle 4 chaînons, Coordinence, Réseau cubique, Maille cristalline, Distribution charge électronique, Calcul APW, Méthode fonctionnelle densité, Etude théorique, Baryum, Monocristal, Réseau orthorhombique, Structure bande, In, 6166, 7120, 7115A, 7115M.
English descriptors
- KwdEn :
- APW calculations, Band structure, Barium, Coordination number, Crucibles, Crystal structure, Cubic lattices, Density functional method, Eight membered ring, Electron charge distribution, Electronic structure, Four membered ring, Indium, Monocrystals, Orthorhombic lattices, Space groups, Theoretical study, Unit cell.
Abstract
The title compounds BaInxHg7-x (x=3.1(1)) and BaInxHg11-x (x=0-2.8) were synthesized from stoichiometric ratios of the elements in Ta crucibles. Their crystal structures have been determined using single crystal X-ray data. BaInxHg7-x (x=3.1(1)) crystallizes in a new structure type (orthorhombic, oC16, space group Cmmm: a=512.02(1), b=1227.68(3), c=668.61(2) pm, Z=2, R1=0.0311). In the structure, the atoms of the three crystallographically different mixed In/Hg positions form planar nets of four-, six- and eight-membered rings. These nets are shifted against each other such that the four-membered rings form empty distorted cubes. The cubes are connected via common edges, corners and folded ladders, which are also found in BaIn2/BaHg2 (KHg2 structure type) and BaIn (α-NaHg type). The Ba atoms are centered in the eight-membered rings and exhibit an overall coordination number of 20. The [BaM20] polyhedra and twice as many distorted [M8] cubes tesselate the space. BaIn2.8Hg8.2 (cubic, cP36, space group Pm3m, a=961.83(1) pm, Z=3, R1=0.0243) is the border compound of the phase width BaInxHg11-x of the rare BaHg11 structure type. In the structure, ideal [M8] cubes (at the corners of the unit cell) and BaM20 polyhedra (at the edges of the unit cell) represent the building blocks comparable to the other new In mercuride. In accordance with the increased In/Hg content, additional M-pure regions appear: the center of the unit cell contains a huge [Hg(1)M(2)12M(3,4)32] polyhedron, a Hg-centered cuboctahedron of In/Hg atoms surrounded by a capped cantellated cube of 32 additional M atoms. For both structure types, the bonding situation and the 'coloring', i.e. the In/Hg distribution of the polyanionic network, are discussed considering the different sizes of the atoms and the charge distribution (Bader AIM charges), which have been calculated within the framework of FP-LAPW density functional theory.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">The new Hg-rich barium indium mercurides BaIn<sub>x</sub>Hg<sub>7-x</sub> (x=3.1) and BaIn<sub>x</sub>Hg<sub>11-x</sub> (x=0-2.8) Synthesis, crystal and electronic structure</title><author><name sortKey="Wendorff, Marco" uniqKey="Wendorff M">Marco Wendorff</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Institut für Anorganische und Analytische Chemie, University of Freiburg, Albertstr. 21</s1><s2>79104 Freiburg</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="1">Bade-Wurtemberg</region><region type="district" nuts="2">District de Fribourg-en-Brisgau</region><settlement type="city">Fribourg-en-Brisgau</settlement></placeName></affiliation></author><author><name sortKey="Schwarz, Michael" uniqKey="Schwarz M">Michael Schwarz</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Institut für Anorganische und Analytische Chemie, University of Freiburg, Albertstr. 21</s1><s2>79104 Freiburg</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="1">Bade-Wurtemberg</region><region type="district" nuts="2">District de Fribourg-en-Brisgau</region><settlement type="city">Fribourg-en-Brisgau</settlement></placeName></affiliation></author><author><name sortKey="Rohr, Caroline" uniqKey="Rohr C">Caroline Röhr</name><affiliation wicri:level="3"><inist:fA14 i1="01"><s1>Institut für Anorganische und Analytische Chemie, University of Freiburg, Albertstr. 21</s1><s2>79104 Freiburg</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></inist:fA14><country>Allemagne</country><placeName><region type="land" nuts="1">Bade-Wurtemberg</region><region type="district" nuts="2">District de Fribourg-en-Brisgau</region><settlement type="city">Fribourg-en-Brisgau</settlement></placeName></affiliation></author></titleStmt><publicationStmt><idno type="inist">13-0250656</idno><date when="2013">2013</date><idno type="stanalyst">PASCAL 13-0250656 INIST</idno><idno type="RBID">Pascal:13-0250656</idno><idno type="wicri:Area/Main/Corpus">000990</idno><idno type="wicri:Area/Main/Repository">000343</idno></publicationStmt><seriesStmt><idno type="ISSN">0022-4596</idno><title level="j" type="abbreviated">J. solid state chem. : (Print)</title><title level="j" type="main">Journal of solid state chemistry : (Print)</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term><term>Band structure</term><term>Barium</term><term>Coordination number</term><term>Crucibles</term><term>Crystal structure</term><term>Cubic lattices</term><term>Density functional method</term><term>Eight membered ring</term><term>Electron charge distribution</term><term>Electronic structure</term><term>Four membered ring</term><term>Indium</term><term>Monocrystals</term><term>Orthorhombic lattices</term><term>Space groups</term><term>Theoretical study</term><term>Unit cell</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Indium</term><term>Structure cristalline</term><term>Structure électronique</term><term>Creuset</term><term>Groupe espace</term><term>Cycle 8 chaînons</term><term>Cycle 4 chaînons</term><term>Coordinence</term><term>Réseau cubique</term><term>Maille cristalline</term><term>Distribution charge électronique</term><term>Calcul APW</term><term>Méthode fonctionnelle densité</term><term>Etude théorique</term><term>Baryum</term><term>Monocristal</term><term>Réseau orthorhombique</term><term>Structure bande</term><term>In</term><term>6166</term><term>7120</term><term>7115A</term><term>7115M</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The title compounds BaIn<sub>x</sub>Hg<sub>7-x</sub> (x=3.1(1)) and BaIn<sub>x</sub>Hg<sub>11-x</sub> (x=0-2.8) were synthesized from stoichiometric ratios of the elements in Ta crucibles. Their crystal structures have been determined using single crystal X-ray data. BaIn<sub>x</sub>Hg<sub>7-x</sub> (x=3.1(1)) crystallizes in a new structure type (orthorhombic, oC16, space group Cmmm: a=512.02(1), b=1227.68(3), c=668.61(2) pm, Z=2, R1=0.0311). In the structure, the atoms of the three crystallographically different mixed In/Hg positions form planar nets of four-, six- and eight-membered rings. These nets are shifted against each other such that the four-membered rings form empty distorted cubes. The cubes are connected via common edges, corners and folded ladders, which are also found in BaIn<sub>2</sub>/BaHg<sub>2</sub> (KHg<sub>2</sub> structure type) and BaIn (α-NaHg type). The Ba atoms are centered in the eight-membered rings and exhibit an overall coordination number of 20. The [BaM<sub>20</sub>] polyhedra and twice as many distorted [M<sub>8</sub>] cubes tesselate the space. BaIn<sub>2.8</sub>Hg<sub>8.2</sub> (cubic, cP36, space group Pm3m, a=961.83(1) pm, Z=3, R1=0.0243) is the border compound of the phase width BaIn<sub>x</sub>Hg<sub>11-x</sub> of the rare BaHg<sub>11</sub> structure type. In the structure, ideal [M<sub>8</sub>] cubes (at the corners of the unit cell) and BaM<sub>20</sub> polyhedra (at the edges of the unit cell) represent the building blocks comparable to the other new In mercuride. In accordance with the increased In/Hg content, additional M-pure regions appear: the center of the unit cell contains a huge [Hg(1)M(2)<sub>12</sub>M(3,4)<sub>32</sub>] polyhedron, a Hg-centered cuboctahedron of In/Hg atoms surrounded by a capped cantellated cube of 32 additional M atoms. For both structure types, the bonding situation and the 'coloring', i.e. the In/Hg distribution of the polyanionic network, are discussed considering the different sizes of the atoms and the charge distribution (Bader AIM charges), which have been calculated within the framework of FP-LAPW density functional theory.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0022-4596</s0></fA01><fA02 i1="01"><s0>JSSCBI</s0></fA02><fA03 i2="1"><s0>J. solid state chem. : (Print)</s0></fA03><fA05><s2>203</s2></fA05><fA08 i1="01" i2="1" l="ENG"><s1>The new Hg-rich barium indium mercurides BaIn<sub>x</sub>Hg<sub>7-x</sub> (x=3.1) and BaIn<sub>x</sub>Hg<sub>11-x</sub> (x=0-2.8) Synthesis, crystal and electronic structure</s1></fA08><fA11 i1="01" i2="1"><s1>WENDORFF (Marco)</s1></fA11><fA11 i1="02" i2="1"><s1>SCHWARZ (Michael)</s1></fA11><fA11 i1="03" i2="1"><s1>RÖHR (Caroline)</s1></fA11><fA14 i1="01"><s1>Institut für Anorganische und Analytische Chemie, University of Freiburg, Albertstr. 21</s1><s2>79104 Freiburg</s2><s3>DEU</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ><sZ>3 aut.</sZ></fA14><fA20><s1>297-303</s1></fA20><fA21><s1>2013</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>14677</s2><s5>354000503895440450</s5></fA43><fA44><s0>0000</s0><s1>© 2013 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>27 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>13-0250656</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Journal of solid state chemistry : (Print)</s0></fA64><fA66 i1="01"><s0>NLD</s0></fA66><fC01 i1="01" l="ENG"><s0>The title compounds BaIn<sub>x</sub>Hg<sub>7-x</sub> (x=3.1(1)) and BaIn<sub>x</sub>Hg<sub>11-x</sub> (x=0-2.8) were synthesized from stoichiometric ratios of the elements in Ta crucibles. Their crystal structures have been determined using single crystal X-ray data. BaIn<sub>x</sub>Hg<sub>7-x</sub> (x=3.1(1)) crystallizes in a new structure type (orthorhombic, oC16, space group Cmmm: a=512.02(1), b=1227.68(3), c=668.61(2) pm, Z=2, R1=0.0311). In the structure, the atoms of the three crystallographically different mixed In/Hg positions form planar nets of four-, six- and eight-membered rings. These nets are shifted against each other such that the four-membered rings form empty distorted cubes. The cubes are connected via common edges, corners and folded ladders, which are also found in BaIn<sub>2</sub>/BaHg<sub>2</sub> (KHg<sub>2</sub> structure type) and BaIn (α-NaHg type). The Ba atoms are centered in the eight-membered rings and exhibit an overall coordination number of 20. The [BaM<sub>20</sub>] polyhedra and twice as many distorted [M<sub>8</sub>] cubes tesselate the space. BaIn<sub>2.8</sub>Hg<sub>8.2</sub> (cubic, cP36, space group Pm3m, a=961.83(1) pm, Z=3, R1=0.0243) is the border compound of the phase width BaIn<sub>x</sub>Hg<sub>11-x</sub> of the rare BaHg<sub>11</sub> structure type. In the structure, ideal [M<sub>8</sub>] cubes (at the corners of the unit cell) and BaM<sub>20</sub> polyhedra (at the edges of the unit cell) represent the building blocks comparable to the other new In mercuride. In accordance with the increased In/Hg content, additional M-pure regions appear: the center of the unit cell contains a huge [Hg(1)M(2)<sub>12</sub>M(3,4)<sub>32</sub>] polyhedron, a Hg-centered cuboctahedron of In/Hg atoms surrounded by a capped cantellated cube of 32 additional M atoms. For both structure types, the bonding situation and the 'coloring', i.e. the In/Hg distribution of the polyanionic network, are discussed considering the different sizes of the atoms and the charge distribution (Bader AIM charges), which have been calculated within the framework of FP-LAPW density functional theory.</s0></fC01><fC02 i1="01" i2="3"><s0>001B60A66</s0></fC02><fC02 i1="02" i2="3"><s0>001B70A20</s0></fC02><fC02 i1="03" i2="3"><s0>001B70A15</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Indium</s0><s2>NC</s2><s5>01</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Indium</s0><s2>NC</s2><s5>01</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Structure cristalline</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>Crystal structure</s0><s5>02</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Structure électronique</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>Electronic structure</s0><s5>03</s5></fC03><fC03 i1="04" i2="3" l="FRE"><s0>Creuset</s0><s5>04</s5></fC03><fC03 i1="04" i2="3" l="ENG"><s0>Crucibles</s0><s5>04</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Groupe espace</s0><s5>05</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Space groups</s0><s5>05</s5></fC03><fC03 i1="06" i2="X" l="FRE"><s0>Cycle 8 chaînons</s0><s5>06</s5></fC03><fC03 i1="06" i2="X" l="ENG"><s0>Eight membered ring</s0><s5>06</s5></fC03><fC03 i1="06" i2="X" l="SPA"><s0>Ciclo 8 eslabones</s0><s5>06</s5></fC03><fC03 i1="07" i2="X" l="FRE"><s0>Cycle 4 chaînons</s0><s5>07</s5></fC03><fC03 i1="07" i2="X" l="ENG"><s0>Four membered ring</s0><s5>07</s5></fC03><fC03 i1="07" i2="X" l="SPA"><s0>Ciclo 4 eslabones</s0><s5>07</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Coordinence</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Coordination number</s0><s5>08</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Réseau cubique</s0><s5>09</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Cubic lattices</s0><s5>09</s5></fC03><fC03 i1="10" i2="3" l="FRE"><s0>Maille cristalline</s0><s5>10</s5></fC03><fC03 i1="10" i2="3" l="ENG"><s0>Unit cell</s0><s5>10</s5></fC03><fC03 i1="11" i2="X" l="FRE"><s0>Distribution charge électronique</s0><s5>11</s5></fC03><fC03 i1="11" i2="X" l="ENG"><s0>Electron charge distribution</s0><s5>11</s5></fC03><fC03 i1="11" i2="X" l="SPA"><s0>Distribución carga electrónica</s0><s5>11</s5></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Calcul APW</s0><s5>12</s5></fC03><fC03 i1="12" i2="3" l="ENG"><s0>APW calculations</s0><s5>12</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Méthode fonctionnelle densité</s0><s5>13</s5></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Density functional method</s0><s5>13</s5></fC03><fC03 i1="14" i2="3" l="FRE"><s0>Etude théorique</s0><s5>14</s5></fC03><fC03 i1="14" i2="3" l="ENG"><s0>Theoretical study</s0><s5>14</s5></fC03><fC03 i1="15" i2="3" l="FRE"><s0>Baryum</s0><s2>NC</s2><s5>15</s5></fC03><fC03 i1="15" i2="3" l="ENG"><s0>Barium</s0><s2>NC</s2><s5>15</s5></fC03><fC03 i1="16" i2="3" l="FRE"><s0>Monocristal</s0><s5>16</s5></fC03><fC03 i1="16" i2="3" l="ENG"><s0>Monocrystals</s0><s5>16</s5></fC03><fC03 i1="17" i2="3" l="FRE"><s0>Réseau orthorhombique</s0><s5>17</s5></fC03><fC03 i1="17" i2="3" l="ENG"><s0>Orthorhombic lattices</s0><s5>17</s5></fC03><fC03 i1="18" i2="3" l="FRE"><s0>Structure bande</s0><s5>29</s5></fC03><fC03 i1="18" i2="3" l="ENG"><s0>Band structure</s0><s5>29</s5></fC03><fC03 i1="19" i2="3" l="FRE"><s0>In</s0><s4>INC</s4><s5>46</s5></fC03><fC03 i1="20" i2="3" l="FRE"><s0>6166</s0><s4>INC</s4><s5>71</s5></fC03><fC03 i1="21" i2="3" l="FRE"><s0>7120</s0><s4>INC</s4><s5>72</s5></fC03><fC03 i1="22" i2="3" l="FRE"><s0>7115A</s0><s4>INC</s4><s5>73</s5></fC03><fC03 i1="23" i2="3" l="FRE"><s0>7115M</s0><s4>INC</s4><s5>74</s5></fC03><fN21><s1>238</s1></fN21><fN44 i1="01"><s1>OTO</s1></fN44><fN82><s1>OTO</s1></fN82></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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