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Crystal and Electronic Structure of the Tetrahedral V4 Cluster Compounds GeV4Q8 (Q = S, Se)

✍ Scribed by Dirk Johrendt

Publisher: John Wiley and Sons
Year: 1998
Tongue: German
Weight: 173 KB
Volume: 624
Category: Article
ISSN: 0372-7874
DOI: 10.1002/(sici)1521-3749(199806)624:6<952::aid-zaac952>3.0.co;2-l

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✦ Synopsis

New tetrahedral metal cluster compounds were synthesized and characterized by means of single crystal Xray methods. GeV 4 S 8 (F43m, Z = 4, a = 9.655(1) A Ê ) and GeV 4 S 8 (a = 10.139(1) A Ê ) crystallize in the GaMo 4 S 8 -structure, built up by cubane-like (V 4 S 4 ) 4+ and tetrahedral (GeS 4 ) 4± units arranged in the NaCl manner. The electronic structure is investigated by the LMTO method. Electron density and Electron localization function (ELF) maps show details of the chemical bonding, revealing the earlier used description of these materials as spinels to be inappropriate.

Metal±metal bonding within the tetrahedral V 4 clusters is analyzed by using real space techniques. GeV 4 S 8 is semiconducting and exhibits antiferromagnetism at T N = 13 K. An anomaly in the susceptibility is observed at 196 K. The properties of GeV 4 S 8 are discussed within the framework of spinpolarized band calculations. GeV 4 S 8 turns out to be a Mott-Hubbard insulator.

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