Premium
Synthesis, Structure and Bonding, Optical Properties of Ba 4 MTrQ 6 (M=Cu, Ag; Tr=Ga, In; Q=S, Se)
Author(s) -
Lei XiaoWu,
Yang Min,
Xia ShengQing,
Liu XiaoCun,
Pan MingYan,
Li Xin,
Tao XuTang
Publication year - 2014
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.201301495
Subject(s) - monoclinic crystal system , crystallography , transition metal , crystal structure , tetrahedron , space group , structure type , materials science , diffraction , group (periodic table) , metal , chemistry , x ray crystallography , physics , catalysis , metallurgy , biochemistry , organic chemistry , optics
Abstract Four new quaternary chalcogenides, Ba 4 AgGaS 6 ( 1 ), Ba 4 AgGaSe 6 ( 2 ), Ba 4 CuInS 6 ( 3 ), and Ba 4 AgInS 6 ( 4 ), were synthesized by solid‐state reactions and their structures were characterized through single‐crystal X‐ray diffraction. In spite of their similar chemical compositions, the flexible arrangement between the transition metals and the triel atoms leads to subtle differences in their polyanion structures. All structures feature similar [MTrQ 6 ] 8− 1D polyanionic chains (M=Cu, Ag; Tr=Ga, In; Q=S, Se), which are constructed from corner‐sharing MQ 4 or TrQ 4 tetrahedra. However, the transition metals and triels are mixed in 1 , 2 , and 3 , but they occupy independent crystallographic sites in 4 . As a result, compounds 1 – 3 belong to the known Ba 2 CoS 3 ( Pnma No. 62) or Ba 2 MnS 3 ( Pnma No. 62) class, whereas 4 crystallizes in its own structural type within the monoclinic P 2 1 / c (No. 14) space group. The structural relationship among these new phases was also studied with the aid of DFT calculations and related optical properties are presented as well.