Synthesis, Crystal Structure, and Properties of the Rhomboheral Modification of the Thiospinel CuZr1.86(1)S4
- Cornell University
- ORNL
- Ajou University, Suwon, South Korea
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.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 973547
- Journal Information:
- Journal of Solid State Chemistry, Vol. 183, Issue 3; ISSN 0022-4596
- Country of Publication:
- United States
- Language:
- English
Similar Records
Zr{sub 2}Ir{sub 6}B with an eightfold superstructure of the cubic perovskite-like boride ZrIr{sub 3}B{sub 0.5}: Synthesis, crystal structure and bonding analysis
Synthesis, electrical conductivity, and crystal structure of Cu{sub 4}Sn{sub 7}S{sub 16} and structure refinement of Cu{sub 2}SnS{sub 3}