Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 Thiospinels under High Pressure
Identifieur interne : 001E85 ( Main/Repository ); précédent : 001E84; suivant : 001E86Crystal Chemistry of CdIn2S4, MgIn2S4, and MnIn2S4 Thiospinels under High Pressure
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Abstract
We report X-ray diffraction measurements in CdIn2S4, MgIn2S4, and MnIn2S4 thiospinels at room temperature and high pressures. The pressure dependences of the structural parameters have been determined and compared to those from theoretical calculations. It is found that the three thiospinels have similar bulk moduli (B0) between 75 and 80 GPa (B0'∼3). The degree of inversion of these thiospinels has also been determined. The three thiospinels undergo a phase transition toward a defect LiTiO2-type structure above 9.5, 8.3, and 6.8 GPa in CdIn2S4, MgIn2S4, and MnIn2S4, respectively. Interestingly, the low- and high-pressure phases belong to the same symmetry group (Fd-3m), the transition mechanism being associated to the migration of the tetrahedrally coordinated cations to a Wyckoff position of higher multiplicity, where these cations present an octahedral environment. The new postspinel phase exhibits a larger compressibility than the spinel phase for the three compounds, likely due to the presence of stoichiometric vacancies in the unit cell as it occurs for defect chalcopyrites and stannites. The relation between the bulk and the polyhedral compressibilities is discussed as well.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Crystal Chemistry of CdIn<sub>2</sub>S<sub>4</sub>, MgIn<sub>2</sub>S<sub>4</sub>, and MnIn<sub>2</sub>S<sub>4</sub> Thiospinels under High Pressure</title><author><name sortKey="Santamaria Perez, D" uniqKey="Santamaria Perez D">D. Santamaria-Perez</name><affiliation wicri:level="4"><inist:fA14 i1="01"><s1>MALTA Consolider Team -Departamento de Química Física I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid</s1><s2>Madrid</s2><s3>ESP</s3><sZ>1 aut.</sZ></inist:fA14><country>Espagne</country><placeName><settlement type="city">Madrid</settlement><region nuts="2" type="region">Communauté de Madrid</region></placeName><orgName type="university">Université complutense de Madrid</orgName></affiliation></author><author><name sortKey="Amboage, M" uniqKey="Amboage M">M. Amboage</name><affiliation wicri:level="1"><inist:fA14 i1="02"><s1>Diamond Light Source Ltd., Harwell Science and Innovation Campus, Chilton, Didcot</s1><s2>Oxforshire OX11 0DE</s2><s3>GBR</s3><sZ>2 aut.</sZ></inist:fA14><country>Royaume-Uni</country><wicri:noRegion>Oxforshire OX11 0DE</wicri:noRegion></affiliation></author><author><name sortKey="Manjon, F J" uniqKey="Manjon F">F. J. Manjon</name><affiliation wicri:level="2"><inist:fA14 i1="03"><s1>MALTA Consolider Team- Instituto de Diseño para la Fabricación y Producción Automatizada, Universitat Politècnica de València, Cami de Vera s/n</s1><s2>46022 València</s2><s3>ESP</s3><sZ>3 aut.</sZ></inist:fA14><country>Espagne</country><placeName><region nuts="2" type="communauté">Communauté valencienne</region></placeName></affiliation></author><author><name sortKey="Errandonea, D" uniqKey="Errandonea D">D. Errandonea</name><affiliation wicri:level="2"><inist:fA14 i1="04"><s1>MALTA Consolider Team- Departamento de Física Aplicada-ICMUV, Universitat de Valèencia, Edificio de Investigación, c/. Dr. Moliner 50</s1><s2>46100 Burjassot, Valencia</s2><s3>ESP</s3><sZ>4 aut.</sZ></inist:fA14><country>Espagne</country><placeName><region nuts="2" type="communauté">Communauté valencienne</region></placeName></affiliation></author><author><name sortKey="Munoz, A" uniqKey="Munoz A">A. Munoz</name><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>MALTA Consolider Team- Departamento de Física Fundamental II, Instituto Univ. de Materiales y nanotecnología, Universidad de La Laguna</s1><s2>La Laguna, Tenerife</s2><s3>ESP</s3><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ></inist:fA14><country>Espagne</country><wicri:noRegion>La Laguna, Tenerife</wicri:noRegion></affiliation></author><author><name sortKey="Rodriguez Hernandez, P" uniqKey="Rodriguez Hernandez P">P. Rodriguez-Hernandez</name><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>MALTA Consolider Team- Departamento de Física Fundamental II, Instituto Univ. de Materiales y nanotecnología, Universidad de La Laguna</s1><s2>La Laguna, Tenerife</s2><s3>ESP</s3><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ></inist:fA14><country>Espagne</country><wicri:noRegion>La Laguna, Tenerife</wicri:noRegion></affiliation></author><author><name sortKey="Mujica, A" uniqKey="Mujica A">A. Mujica</name><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>MALTA Consolider Team- Departamento de Física Fundamental II, Instituto Univ. de Materiales y nanotecnología, Universidad de La Laguna</s1><s2>La Laguna, Tenerife</s2><s3>ESP</s3><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ></inist:fA14><country>Espagne</country><wicri:noRegion>La Laguna, Tenerife</wicri:noRegion></affiliation></author><author><name sortKey="Radescu, S" uniqKey="Radescu S">S. Radescu</name><affiliation wicri:level="1"><inist:fA14 i1="05"><s1>MALTA Consolider Team- Departamento de Física Fundamental II, Instituto Univ. de Materiales y nanotecnología, Universidad de La Laguna</s1><s2>La Laguna, Tenerife</s2><s3>ESP</s3><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ></inist:fA14><country>Espagne</country><wicri:noRegion>La Laguna, Tenerife</wicri:noRegion></affiliation></author><author><name sortKey="Ursaki, V V" uniqKey="Ursaki V">V. V. Ursaki</name><affiliation wicri:level="1"><inist:fA14 i1="06"><s1>Institute of Applied Physics, Academy of Sciences of Moldova</s1><s2>2028 Chisinau</s2><s3>MDA</s3><sZ>9 aut.</sZ><sZ>10 aut.</sZ></inist:fA14><country>Moldavie</country><wicri:noRegion>2028 Chisinau</wicri:noRegion></affiliation></author><author><name sortKey="Tiginyanu, I M" uniqKey="Tiginyanu I">I. M. Tiginyanu</name><affiliation wicri:level="1"><inist:fA14 i1="06"><s1>Institute of Applied Physics, Academy of Sciences of Moldova</s1><s2>2028 Chisinau</s2><s3>MDA</s3><sZ>9 aut.</sZ><sZ>10 aut.</sZ></inist:fA14><country>Moldavie</country><wicri:noRegion>2028 Chisinau</wicri:noRegion></affiliation></author></titleStmt><publicationStmt><idno type="inist">13-0125361</idno><date when="2012">2012</date><idno type="stanalyst">PASCAL 13-0125361 INIST</idno><idno type="RBID">Pascal:13-0125361</idno><idno type="wicri:Area/Main/Corpus">001086</idno><idno type="wicri:Area/Main/Repository">001E85</idno></publicationStmt><seriesStmt><idno type="ISSN">1932-7447</idno><title level="j" type="abbreviated">J. phys. chem., C</title><title level="j" type="main">Journal of physical chemistry. C</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Bulk modulus</term><term>Cadmium Indium Sulfides Mixed</term><term>Chalcopyrite</term><term>Coordination number</term><term>Crystal structure</term><term>Defect structure</term><term>High pressure</term><term>High temperature</term><term>Indium Magnesium Sulfides Mixed</term><term>Indium Manganese Sulfides Mixed</term><term>Phase transformations</term><term>Pressure effects</term><term>Spinels</term><term>Vacancies</term><term>XRD</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Structure cristalline</term><term>Haute pression</term><term>Diffraction RX</term><term>Haute température</term><term>Effet pression</term><term>Module compression</term><term>Structure défaut</term><term>Coordinence</term><term>Transformation phase</term><term>Indium Magnésium Sulfure Mixte</term><term>Indium Manganèse Sulfure Mixte</term><term>Lacune</term><term>Spinelles</term><term>Chalcopyrite</term><term>Cadmium Indium Sulfure Mixte</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We report X-ray diffraction measurements in CdIn<sub>2</sub>S<sub>4</sub>, MgIn<sub>2</sub>S<sub>4</sub>, and MnIn<sub>2</sub>S<sub>4</sub> thiospinels at room temperature and high pressures. The pressure dependences of the structural parameters have been determined and compared to those from theoretical calculations. It is found that the three thiospinels have similar bulk moduli (B<sub>0</sub>) between 75 and 80 GPa (B<sub>0</sub>'∼3). The degree of inversion of these thiospinels has also been determined. The three thiospinels undergo a phase transition toward a defect LiTiO<sub>2</sub>-type structure above 9.5, 8.3, and 6.8 GPa in CdIn<sub>2</sub>S<sub>4</sub>, MgIn<sub>2</sub>S<sub>4</sub>, and MnIn<sub>2</sub>S<sub>4</sub>, respectively. Interestingly, the low- and high-pressure phases belong to the same symmetry group (Fd-3m), the transition mechanism being associated to the migration of the tetrahedrally coordinated cations to a Wyckoff position of higher multiplicity, where these cations present an octahedral environment. The new postspinel phase exhibits a larger compressibility than the spinel phase for the three compounds, likely due to the presence of stoichiometric vacancies in the unit cell as it occurs for defect chalcopyrites and stannites. The relation between the bulk and the polyhedral compressibilities is discussed as well.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>1932-7447</s0></fA01><fA03 i2="1"><s0>J. phys. chem., C</s0></fA03><fA05><s2>116</s2></fA05><fA06><s2>26</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Crystal Chemistry of CdIn<sub>2</sub>S<sub>4</sub>, MgIn<sub>2</sub>S<sub>4</sub>, and MnIn<sub>2</sub>S<sub>4</sub> Thiospinels under High Pressure</s1></fA08><fA11 i1="01" i2="1"><s1>SANTAMARIA-PEREZ (D.)</s1></fA11><fA11 i1="02" i2="1"><s1>AMBOAGE (M.)</s1></fA11><fA11 i1="03" i2="1"><s1>MANJON (F. J.)</s1></fA11><fA11 i1="04" i2="1"><s1>ERRANDONEA (D.)</s1></fA11><fA11 i1="05" i2="1"><s1>MUNOZ (A.)</s1></fA11><fA11 i1="06" i2="1"><s1>RODRIGUEZ-HERNANDEZ (P.)</s1></fA11><fA11 i1="07" i2="1"><s1>MUJICA (A.)</s1></fA11><fA11 i1="08" i2="1"><s1>RADESCU (S.)</s1></fA11><fA11 i1="09" i2="1"><s1>URSAKI (V. V.)</s1></fA11><fA11 i1="10" i2="1"><s1>TIGINYANU (I. M.)</s1></fA11><fA14 i1="01"><s1>MALTA Consolider Team -Departamento de Química Física I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid</s1><s2>Madrid</s2><s3>ESP</s3><sZ>1 aut.</sZ></fA14><fA14 i1="02"><s1>Diamond Light Source Ltd., Harwell Science and Innovation Campus, Chilton, Didcot</s1><s2>Oxforshire OX11 0DE</s2><s3>GBR</s3><sZ>2 aut.</sZ></fA14><fA14 i1="03"><s1>MALTA Consolider Team- Instituto de Diseño para la Fabricación y Producción Automatizada, Universitat Politècnica de València, Cami de Vera s/n</s1><s2>46022 València</s2><s3>ESP</s3><sZ>3 aut.</sZ></fA14><fA14 i1="04"><s1>MALTA Consolider Team- Departamento de Física Aplicada-ICMUV, Universitat de Valèencia, Edificio de Investigación, c/. Dr. Moliner 50</s1><s2>46100 Burjassot, Valencia</s2><s3>ESP</s3><sZ>4 aut.</sZ></fA14><fA14 i1="05"><s1>MALTA Consolider Team- Departamento de Física Fundamental II, Instituto Univ. de Materiales y nanotecnología, Universidad de La Laguna</s1><s2>La Laguna, Tenerife</s2><s3>ESP</s3><sZ>5 aut.</sZ><sZ>6 aut.</sZ><sZ>7 aut.</sZ><sZ>8 aut.</sZ></fA14><fA14 i1="06"><s1>Institute of Applied Physics, Academy of Sciences of Moldova</s1><s2>2028 Chisinau</s2><s3>MDA</s3><sZ>9 aut.</sZ><sZ>10 aut.</sZ></fA14><fA20><s1>14078-14087</s1></fA20><fA21><s1>2012</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>549C</s2><s5>354000506604800300</s5></fA43><fA44><s0>0000</s0><s1>© 2013 INIST-CNRS. All rights reserved.</s1></fA44><fA45><s0>58 ref.</s0></fA45><fA47 i1="01" i2="1"><s0>13-0125361</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Journal of physical chemistry. C</s0></fA64><fA66 i1="01"><s0>USA</s0></fA66><fC01 i1="01" l="ENG"><s0>We report X-ray diffraction measurements in CdIn<sub>2</sub>S<sub>4</sub>, MgIn<sub>2</sub>S<sub>4</sub>, and MnIn<sub>2</sub>S<sub>4</sub> thiospinels at room temperature and high pressures. The pressure dependences of the structural parameters have been determined and compared to those from theoretical calculations. It is found that the three thiospinels have similar bulk moduli (B<sub>0</sub>) between 75 and 80 GPa (B<sub>0</sub>'∼3). The degree of inversion of these thiospinels has also been determined. The three thiospinels undergo a phase transition toward a defect LiTiO<sub>2</sub>-type structure above 9.5, 8.3, and 6.8 GPa in CdIn<sub>2</sub>S<sub>4</sub>, MgIn<sub>2</sub>S<sub>4</sub>, and MnIn<sub>2</sub>S<sub>4</sub>, respectively. Interestingly, the low- and high-pressure phases belong to the same symmetry group (Fd-3m), the transition mechanism being associated to the migration of the tetrahedrally coordinated cations to a Wyckoff position of higher multiplicity, where these cations present an octahedral environment. The new postspinel phase exhibits a larger compressibility than the spinel phase for the three compounds, likely due to the presence of stoichiometric vacancies in the unit cell as it occurs for defect chalcopyrites and stannites. The relation between the bulk and the polyhedral compressibilities is discussed as well.</s0></fC01><fC02 i1="01" i2="3"><s0>001B60B50</s0></fC02><fC02 i1="02" i2="3"><s0>001B60A66F2</s0></fC02><fC03 i1="01" i2="3" l="FRE"><s0>Structure cristalline</s0><s5>02</s5></fC03><fC03 i1="01" i2="3" l="ENG"><s0>Crystal structure</s0><s5>02</s5></fC03><fC03 i1="02" i2="3" l="FRE"><s0>Haute pression</s0><s5>03</s5></fC03><fC03 i1="02" i2="3" l="ENG"><s0>High pressure</s0><s5>03</s5></fC03><fC03 i1="03" i2="3" l="FRE"><s0>Diffraction RX</s0><s5>04</s5></fC03><fC03 i1="03" i2="3" l="ENG"><s0>XRD</s0><s5>04</s5></fC03><fC03 i1="04" i2="X" l="FRE"><s0>Haute température</s0><s5>05</s5></fC03><fC03 i1="04" i2="X" l="ENG"><s0>High temperature</s0><s5>05</s5></fC03><fC03 i1="04" i2="X" l="SPA"><s0>Alta temperatura</s0><s5>05</s5></fC03><fC03 i1="05" i2="3" l="FRE"><s0>Effet pression</s0><s5>06</s5></fC03><fC03 i1="05" i2="3" l="ENG"><s0>Pressure effects</s0><s5>06</s5></fC03><fC03 i1="06" i2="X" l="FRE"><s0>Module compression</s0><s5>07</s5></fC03><fC03 i1="06" i2="X" l="ENG"><s0>Bulk modulus</s0><s5>07</s5></fC03><fC03 i1="06" i2="X" l="SPA"><s0>Módulo volumétrico</s0><s5>07</s5></fC03><fC03 i1="07" i2="3" l="FRE"><s0>Structure défaut</s0><s5>08</s5></fC03><fC03 i1="07" i2="3" l="ENG"><s0>Defect structure</s0><s5>08</s5></fC03><fC03 i1="08" i2="3" l="FRE"><s0>Coordinence</s0><s5>09</s5></fC03><fC03 i1="08" i2="3" l="ENG"><s0>Coordination number</s0><s5>09</s5></fC03><fC03 i1="09" i2="3" l="FRE"><s0>Transformation phase</s0><s5>10</s5></fC03><fC03 i1="09" i2="3" l="ENG"><s0>Phase transformations</s0><s5>10</s5></fC03><fC03 i1="10" i2="X" l="FRE"><s0>Indium Magnésium Sulfure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="10" i2="X" l="ENG"><s0>Indium Magnesium Sulfides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="10" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>11</s5></fC03><fC03 i1="11" i2="X" l="FRE"><s0>Indium Manganèse Sulfure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>12</s5></fC03><fC03 i1="11" i2="X" l="ENG"><s0>Indium Manganese Sulfides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>12</s5></fC03><fC03 i1="11" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>12</s5></fC03><fC03 i1="12" i2="3" l="FRE"><s0>Lacune</s0><s5>13</s5></fC03><fC03 i1="12" i2="3" l="ENG"><s0>Vacancies</s0><s5>13</s5></fC03><fC03 i1="13" i2="3" l="FRE"><s0>Spinelles</s0><s5>15</s5></fC03><fC03 i1="13" i2="3" l="ENG"><s0>Spinels</s0><s5>15</s5></fC03><fC03 i1="14" i2="3" l="FRE"><s0>Chalcopyrite</s0><s5>16</s5></fC03><fC03 i1="14" i2="3" l="ENG"><s0>Chalcopyrite</s0><s5>16</s5></fC03><fC03 i1="15" i2="X" l="FRE"><s0>Cadmium Indium Sulfure Mixte</s0><s2>NC</s2><s2>NA</s2><s5>17</s5></fC03><fC03 i1="15" i2="X" l="ENG"><s0>Cadmium Indium Sulfides Mixed</s0><s2>NC</s2><s2>NA</s2><s5>17</s5></fC03><fC03 i1="15" i2="X" l="SPA"><s0>Mixto</s0><s2>NC</s2><s2>NA</s2><s5>17</s5></fC03><fN21><s1>098</s1></fN21></pA></standard></inist></record>Pour manipuler ce document sous Unix (Dilib)
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