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Synthesis, Structure, and Chemical Bonding in CaCoSi
Author(s) -
Hoffmann Andrea V.,
Hlukhyy Viktor,
Fässler Thomas F.
Publication year - 2014
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201400356
Subject(s) - intermetallic , crystal structure , crystallography , chemical bond , structure type , diffraction , electron localization function , plane (geometry) , solid state , chemistry , crystal chemistry , electronic band structure , chemical formula , electron diffraction , materials science , electron , metallurgy , condensed matter physics , physics , geometry , mathematics , organic chemistry , optics , alloy , quantum mechanics
The intermetallic compound CaCoSi was synthesized by solid state synthesis and investigated by means of X‐ray diffraction (both powder and single crystal method): PbClF type structure, P 4/ nmm (No.129): a = 3.977(1) Å, c = 7.089(5) Å, R 1 = 0.0303, 121 F 2 , 9 variable parameters. CaCoSi contains isolated [CoSi] 2– 2D layers in the ab plane, which are separated by Ca 2+ cations along the c direction. The crystal chemistry and chemical bonding of CaCoSi are discussed in terms of LMTO band structure calculation and analyzed using the Electron Localization Function (ELF).