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2005
Structure
D 2000
35- 007
Half-Antiperovskites: Structure and Type-Antitype Relations of Shandites M3/2AS
(M: Co, Ni; A: In, Sn). — The crystallographic and electronic structures of the ternary
shandite type sulfides M3A2S2 (M: Co, Ni; A: In, Sn) are studied by single crystals XRD
for Ni3In2S2 (trigonal, space group R3m, Z = 3) and DFT band structure calculations.
The shandites show type—antitype relations to oxostannates(II) M2Sn 2O3 (M: K, Rb)
analogously to perovskite and antiperovskite. With a perovskite superstructure a
group—subgroup relation is given to antiperovskites like Ni3MgC. Because of the
ordered occupation of half of the M-positions the title compounds are described as
half-antiperovskites M3/2AS. The occupation scheme causes the formation of
Kagomee-nets. The bond distances indicate covalent Ni—S bonds (<2.20 Å), ionic
Sn—S and In—S-interactions, as well as metallic In—Ni and Sn—Ni. The electronic
band structures of the shandites show metallic characteristics similar to Ni3MgC. —
(WEIHRICH*, R.; ANUSCA, I.; ZABEL, M.; Z. Anorg. Allg. Chem. 631 (2005) 8,
1463-1470; Inst. Anorg. Chem., Univ. Regensburg, D-93053 Regensburg, Germany;
Ger., Abstr. Eng.) — Schramke
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