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Bi 16 I 4 – A New Bismuth Subiodide: An Analysis of Molecular Packing and Electronic Structures of the Compounds in the Bi m I 4 ( m = 14, 16, 18) Family
Author(s) -
Lindsjö Martin,
Kloo Lars,
Kuznetzov Alexei,
Popovkin Boris
Publication year - 2008
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200800825
Subject(s) - bismuth , chemistry , crystallography , paramagnetism , homologous series , anisotropy , ab initio , metal , ab initio quantum chemistry methods , computational chemistry , molecule , condensed matter physics , organic chemistry , physics , quantum mechanics
A new bismuth subiodide Bi 16 I 4 was synthesized by high‐temperature synthesis. Its structure was determined by single‐crystal X‐ray diffraction analysis [ C 2/ m (No. 12), a = 25.948(6) Å, b = 4.354(1) Å, c = 13.259(3) Å, β = 104.48(2)°, Z = 2, R 1 = 0.041, wR all ( F 2 ) = 0.109]. The compound belongs to the Bi m I 4 ( m = 14, 16, 18) family of low‐dimensional subhalides that feature one‐dimensional bismuth stripes of varying width, terminated by iodine atoms. Ab initio calculations at the DFT level were performed on 3D structures of all three Bi m I 4 compounds of the family. According to the computational data all three compounds are expected to exhibit metallic behavior and Pauli paramagnetism, with a directional anisotropy of the properties indicated by the calculated band structures. The molecular packing in bismuth subiodides has been analyzed in detail and two homologous series – Bi 8+4 n I 4 and Bi 10+4 n I 4 ( n = 0, 1, 2, ...) – are suggested to describe existing and possible structures of the compounds of the Bi m I 4 family. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)