Synthesis, Structure and Chemical Bonding of CaCo2Si2 and BaCo2Ge2 – Two New Compounds with ThCr2Si2 Structure Type
作者： Lisa Siggelkow , Viktor Hlukhyy , Thomas F. Fässler
关键词: Intermetallic 、 Crystallography 、 Chemical bond 、 Covalent bond 、 Tantalum 、 Group (periodic table) 、 Chemistry 、 Crystal chemistry 、 Electronic band structure 、 Electron localization function
摘要: The intermetallic compounds CaCo2Si2 and BaCo2Ge2 were prepared by melting mixtures of the elements in an arc-furnace under argon. Single crystals obtained special heat treatment welded tantalum ampoules. investigated powder single-crystal X-ray diffraction. Both title crystallize ThCr2Si2 structure type with space group I4/mmm: a = 3.9161(3) A, c 9.9184(7) A, wR2 0.032, 220 F2 values, 9 variable parameters for CaCo2Si2; 4.0859(3) A, 11.779(2) A, 0.046, 106 BaCo2Ge2. described demonstrate tunable distance between tetrel elements, which is often observed type. In covalent Si–Si bond present, whereas no Ge–Ge occurs are isoelectronic to BaFe2As2, parent compound new “122” family high temperature superconductors. crystal chemistry chemical bonding discussed terms LMTO band calculations topological analysis using Electron Localization Function (ELF).
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