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SM ISO690:2012 SANTAMARIA-PEREZ, David, AMBOAGE, Monica, MANJON, Francisco Javier, ERRANDONEA, Daniel J.H., MUNOZ, Alfonso Gonzalez, RODRIGUEZ-HERNANDEZ, Placida Rogelio, MUJICA, Andres, RADESCU, S., URSACHI, Veaceslav, TIGINYANU, Ion. Crystal chemistry of CdIn 2S 4, MgIn 2S 4, and MnIn 2S 4 thiospinels under high pressure. In: Journal of Physical Chemistry C, 2012, vol. 116, pp. 14078-14087. ISSN 1932-7447. DOI: https://doi.org/10.1021/jp303164k |
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Journal of Physical Chemistry C | |
Volumul 116 / 2012 / ISSN 1932-7447 /ISSNe 1932-7455 | |
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DOI:https://doi.org/10.1021/jp303164k | |
Pag. 14078-14087 | |
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We report X-ray diffraction measurements in CdIn 2S 4, MgIn 2S 4, and MnIn 2S 4 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 0) between 75 and 80 GPa (B 0́ ∼ 3). The degree of inversion of these thiospinels has also been determined. The three thiospinels undergo a phase transition toward a defect LiTiO 2-type structure above 9.5, 8.3, and 6.8 GPa in CdIn 2S 4, MgIn 2S 4, and MnIn 2S 4, 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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Cuvinte-cheie Engineering controlled terms Compressibility, defects, Positive ions, X ray diffraction Engineering uncontrolled terms High pressure, High-pressure phasis, Octahedral environment, Pressure dependence, Room temperature, Spinel phase, Stoichiometric vacancies, Structural parameter, Symmetry groups, Theoretical calculations, Thiospinels, Transition mechanism, Type structures, Unit cells, Wyckoff positions, X-ray diffraction measurements Engineering main heading Crystal chemistry |
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