The synthesis and crystal structure of Rb4TmI6 : Lattice energy calculations on networks of condensed cubes
Identifieur interne : 002817 ( Main/Exploration ); précédent : 002816; suivant : 002818The synthesis and crystal structure of Rb4TmI6 : Lattice energy calculations on networks of condensed cubes
Auteurs : G. Miller [États-Unis] ; M. Smith [États-Unis] ; MEITIAN WANG [République populaire de Chine] ; SHIHUA WANG [République populaire de Chine]Source :
- Journal of alloys and compounds [ 0925-8388 ] ; 1998.
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- Pascal (Inist)
English descriptors
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Abstract
Single crystals of Rb4TmI6 were obtained by heating a mixture of RbI, Tm, and HgI2 in Ta ampoules. Using single crystal X-ray diffraction, the crystal structure of Rb4TmI6 was assigned to the K4CdCl6 structure type; space group R3c (no. 167); a=14.159(2) Å, c=17.46(3) Å; Z=6, R=0.056; Rw=0.098 (F>4σ(F)) for 450 observed reflections with 2θmax =45°. This structure features a one-dimensional chain along the c axis, which is composed of alternating, face-sharing [TmI6] trigonal antiprisms (distorted octahedra) and distorted (RbI6] trigonal prisms. Alternatively, Rb4TmI6 is a three-dimensional network of TmI6-centered Rb8 distorted cubes which share vertices according to the formula [(TmI6)Rb8/2]. This viewpoint establishes its relationship to the tetragonal Tl4HgBr6 structure type. Lattice energy and extended Hiickel calculations were carried out on several models of A4MI6 with s0 and s2 A+ cations: the rhombohedral K4CdCl6 structure type always shows the lower lattice energy, but a s2-s2 attractive interaction (via sp hybridization) enhances the stability of the tetragonal Tl4HgBr6 structure type.
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Smith</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Department of Chemistry, Iowa State University</s1><s2>Ames, IA 50011-3111</s2><s3>USA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>États-Unis</country><placeName><settlement type="city">Ames (Iowa)</settlement><region type="state">Iowa</region></placeName><orgName type="university">Université d'État de l'Iowa</orgName></affiliation></author><author><name sortKey="Meitian Wang" sort="Meitian Wang" uniqKey="Meitian Wang" last="Meitian Wang">MEITIAN WANG</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Department of Chemistry, Beijing Normal University</s1><s2>Beijing 100875</s2><s3>CHN</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>République populaire de Chine</country><placeName><settlement type="city">Pékin</settlement></placeName></affiliation></author><author><name sortKey="Shihua Wang" sort="Shihua Wang" uniqKey="Shihua Wang" last="Shihua Wang">SHIHUA WANG</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Department of Chemistry, Beijing Normal University</s1><s2>Beijing 100875</s2><s3>CHN</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>République populaire de Chine</country><placeName><settlement type="city">Pékin</settlement></placeName></affiliation></author></titleStmt><publicationStmt><idno type="wicri:source">INIST</idno><idno type="inist">98-0150740</idno><date when="1998">1998</date><idno type="stanalyst">PASCAL 98-0150740 INIST</idno><idno type="RBID">Pascal:98-0150740</idno><idno type="wicri:Area/Pascal/Corpus">001230</idno><idno type="wicri:Area/Pascal/Curation">001230</idno><idno type="wicri:Area/Pascal/Checkpoint">001156</idno><idno type="wicri:explorRef" wicri:stream="Pascal" wicri:step="Checkpoint">001156</idno><idno type="wicri:doubleKey">0925-8388:1998:Miller G:the:synthesis:and</idno><idno type="wicri:Area/Main/Merge">002989</idno><idno type="wicri:Area/Main/Curation">002817</idno><idno type="wicri:Area/Main/Exploration">002817</idno></publicationStmt><sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">The synthesis and crystal structure of Rb<sub>4</sub>TmI<sub>6</sub> : Lattice energy calculations on networks of condensed cubes</title><author><name sortKey="Miller, G" sort="Miller, G" uniqKey="Miller G" first="G." last="Miller">G. Miller</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Department of Chemistry, Iowa State University</s1><s2>Ames, IA 50011-3111</s2><s3>USA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>États-Unis</country><placeName><settlement type="city">Ames (Iowa)</settlement><region type="state">Iowa</region></placeName><orgName type="university">Université d'État de l'Iowa</orgName></affiliation></author><author><name sortKey="Smith, M" sort="Smith, M" uniqKey="Smith M" first="M." last="Smith">M. Smith</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>Department of Chemistry, Iowa State University</s1><s2>Ames, IA 50011-3111</s2><s3>USA</s3><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country>États-Unis</country><placeName><settlement type="city">Ames (Iowa)</settlement><region type="state">Iowa</region></placeName><orgName type="university">Université d'État de l'Iowa</orgName></affiliation></author><author><name sortKey="Meitian Wang" sort="Meitian Wang" uniqKey="Meitian Wang" last="Meitian Wang">MEITIAN WANG</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Department of Chemistry, Beijing Normal University</s1><s2>Beijing 100875</s2><s3>CHN</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>République populaire de Chine</country><placeName><settlement type="city">Pékin</settlement></placeName></affiliation></author><author><name sortKey="Shihua Wang" sort="Shihua Wang" uniqKey="Shihua Wang" last="Shihua Wang">SHIHUA WANG</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Department of Chemistry, Beijing Normal University</s1><s2>Beijing 100875</s2><s3>CHN</s3><sZ>3 aut.</sZ><sZ>4 aut.</sZ></inist:fA14><country>République populaire de Chine</country><placeName><settlement type="city">Pékin</settlement></placeName></affiliation></author></analytic><series><title level="j" type="main">Journal of alloys and compounds</title><title level="j" type="abbreviated">J. alloys compd.</title><idno type="ISSN">0925-8388</idno><imprint><date when="1998">1998</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">Journal of alloys and compounds</title><title level="j" type="abbreviated">J. alloys compd.</title><idno type="ISSN">0925-8388</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Crystal structure</term><term>Experimental study</term><term>Lattice energy</term><term>Rhombohedral crystals</term><term>Rubidium iodides</term><term>Ternary compounds</term><term>Tetragonal crystals</term><term>Thulium iodides</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Etude expérimentale</term><term>Structure cristalline</term><term>Energie réticulaire</term><term>Cristal rhomboédrique</term><term>Cristal quadratique</term><term>Rubidium iodure</term><term>Thulium iodure</term><term>Composé ternaire</term><term>6166F</term><term>Rb4TmI6</term><term>I Rb Tm</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Single crystals of Rb<sub>4</sub>TmI<sub>6</sub> were obtained by heating a mixture of RbI, Tm, and HgI<sub>2</sub> in Ta ampoules. Using single crystal X-ray diffraction, the crystal structure of Rb<sub>4</sub>TmI<sub>6</sub> was assigned to the K<sub>4</sub>CdCl<sub>6</sub> structure type; space group R3c (no. 167); a=14.159(2) Å, c=17.46(3) Å; Z=6, R=0.056; R<sub>w</sub>=0.098 (F>4σ(F)) for 450 observed reflections with 2θ<sub>max</sub> =45°. This structure features a one-dimensional chain along the c axis, which is composed of alternating, face-sharing [TmI<sub>6</sub>] trigonal antiprisms (distorted octahedra) and distorted (RbI<sub>6</sub>] trigonal prisms. Alternatively, Rb<sub>4</sub>TmI<sub>6</sub> is a three-dimensional network of TmI<sub>6</sub>-centered Rb<sub>8</sub> distorted cubes which share vertices according to the formula [(TmI<sub>6</sub>)Rb<sub>8/2</sub>]. This viewpoint establishes its relationship to the tetragonal Tl<sub>4</sub>HgBr<sub>6</sub> structure type. Lattice energy and extended Hiickel calculations were carried out on several models of A<sub>4</sub>MI<sub>6</sub> with s<sup>0</sup> and s<sup>2</sup> A<sup>+</sup> cations: the rhombohedral K<sub>4</sub>CdCl<sub>6</sub> structure type always shows the lower lattice energy, but a s<sup>2</sup>-s<sup>2</sup> attractive interaction (via sp hybridization) enhances the stability of the tetragonal Tl<sub>4</sub>HgBr<sub>6</sub> structure type.</div></front></TEI><affiliations><list><country><li>République populaire de Chine</li><li>États-Unis</li></country><region><li>Iowa</li></region><settlement><li>Ames (Iowa)</li><li>Pékin</li></settlement><orgName><li>Université d'État de l'Iowa</li></orgName></list><tree><country name="États-Unis"><region name="Iowa"><name sortKey="Miller, G" sort="Miller, G" uniqKey="Miller G" first="G." last="Miller">G. Miller</name></region><name sortKey="Smith, M" sort="Smith, M" uniqKey="Smith M" first="M." last="Smith">M. Smith</name></country><country name="République populaire de Chine"><noRegion><name sortKey="Meitian Wang" sort="Meitian Wang" uniqKey="Meitian Wang" last="Meitian Wang">MEITIAN WANG</name></noRegion><name sortKey="Shihua Wang" sort="Shihua Wang" uniqKey="Shihua Wang" last="Shihua Wang">SHIHUA WANG</name></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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