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Title: Synthesis, Crystal Structure, and Properties of the Rhomboheral Modification of the Thiospinel CuZr1.86(1)S4

The rhombohedral modification of the thiospinel, CuZr{sub 1.86(1)}S{sub 4}, has been synthesized by the reaction of the constituent elements in an alkali metal halide flux and structurally characterized by single crystal X-ray diffraction techniques. The title compound crystallizes in the rhombohedral space group D{sub 3d}{sup 5}-R{bar 3}m (166, a=7.3552(2) {angstrom}, c=35.832(2) {angstrom}, V=1678.76(13) {angstrom}{sup 3}, Z=12, and R/wR=0.0239/0.0624). The structure is composed of close packed S layers, with a stacking order of ABCBCABABCACAB along the c axis. The Zr and Cu atoms occupy the octahedral and tetrahedral holes between S layers, respectively. Three different kinds of S-M-S layers exist in the structure: layer I has fully occupied Zr and Cu sites, layer II has fully occupied Zr sites but no Cu, and layer III has partially occupied Zr and fully occupied Cu sites. Transport and optical properties indicate that the title compound is a small band gap (1.26 eV) n-type semiconductor.
Authors:
 [1] ;  [2] ;  [3] ;  [1]
  1. Cornell University
  2. ORNL
  3. Ajou University, Suwon, South Korea
Publication Date:
OSTI Identifier:
973547
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Solid State Chemistry; Journal Volume: 183; Journal Issue: 3
Research Org:
Oak Ridge National Laboratory (ORNL)
Sponsoring Org:
SC USDOE - Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ALKALI METALS; ATOMS; CRYSTAL STRUCTURE; HALIDES; MODIFICATIONS; MONOCRYSTALS; OPTICAL PROPERTIES; SPACE GROUPS; SYNTHESIS; TRANSPORT; X-RAY DIFFRACTION