Synthesis, Structure, and Chemical Bonding in CaCoSi | Zendy

Hoffmann Andrea V. | Zendy; Hlukhyy Viktor | Zendy; Fässler Thomas F. | Zendy

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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).

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