Synthesis, Structure, and Chemical Bonding in CaCoSi

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

doi:10.1002/zaac.201400356

Synthesis, Structure, and Chemical Bonding in CaCoSi

Andrea V. Hoffmann
, Viktor Hlukhyy
, Thomas F. Fässler

Chair of Inorganic Chemistry with Focus on New Materials

Technical University of Munich

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

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, P4/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 Ca²⁺ 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).

Original language	English
Pages (from-to)	2882-2888
Number of pages	7
Journal	Zeitschrift fur Anorganische und Allgemeine Chemie
Volume	640
Issue number	14
DOIs	https://doi.org/10.1002/zaac.201400356
State	Published - 1 Nov 2014

Keywords

Chemical bonding
ELF (Electron Localization Function)
Germanide
Intermetallic compound

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title = "Synthesis, Structure, and Chemical Bonding in CaCoSi",

abstract = "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, P4/nmm (No.129): A = 3.977(1) {\AA}, c = 7.089(5) {\AA}, 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 Ca2+ 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).",

keywords = "Chemical bonding, ELF (Electron Localization Function), Germanide, Intermetallic compound",

author = "Hoffmann, \{Andrea V.\} and Viktor Hlukhyy and F{\"a}ssler, \{Thomas F.\}",

note = "Publisher Copyright: {\textcopyright} 2014 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim.",

year = "2014",

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T1 - Synthesis, Structure, and Chemical Bonding in CaCoSi

AU - Hoffmann, Andrea V.

AU - Hlukhyy, Viktor

AU - Fässler, Thomas F.

PY - 2014/11/1

Y1 - 2014/11/1

N2 - 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, P4/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 Ca2+ 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).

AB - 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, P4/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 Ca2+ 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).

KW - Chemical bonding

KW - ELF (Electron Localization Function)

KW - Germanide

KW - Intermetallic compound

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DO - 10.1002/zaac.201400356

M3 - Article

AN - SCOPUS:84941068167

SN - 0044-2313

VL - 640

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JO - Zeitschrift fur Anorganische und Allgemeine Chemie

JF - Zeitschrift fur Anorganische und Allgemeine Chemie

IS - 14

ER -

Synthesis, Structure, and Chemical Bonding in CaCoSi

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