Cs{sub 3}Zr{sub 6}Br{sub 15}Z (Z = C, B): A stuffed rhombohedral perovskite structure of linked clusters
- Iowa State Univ., Ames (United States)
The isostructural title compounds are synthesized in good yields form reactions of Zr, ZrBr{sub 4}, CsBr, and Z in sealed Ta tubing for {approximately}3 weeks at 850 {degrees}C. Their single-crystal data refinements established the products as Cs{sub 3.02(7)-}Zr{sub 6}Br{sub 14}C and Cs{sub 3.39(5)}Zr{sub 6}br{sub 15}B (R3c, Z = 6, a = 13.1031 (6), 13.116(1) {angstrom}, c = 35.800(3), 35.980(6) {angstrom}, R(F)/R{sub w} = 5.4/5.9, 5.4/4.4%, respectively). The structure is derived form a three-dimensional [Zr{sub 6}(Z)Br{sub 12}]Br{sub 6/2} network of four-rings (as in ReO{sub 6/2}) twisted into a rhombohedral perovskite analogous to VF{sub 3}. The three necessary Cs{sup +} cations are fractionally distributed over five sites that are far from optimal or common, with either eight asymmetric or only three close bromide neighbors. Refinement of a third Cs{sub 3.18(5)}Zr{sub 6}Br{sub 15}C structure at {minus}50 {degrees}C gave the same result with somewhat smaller positional distributions of the atoms.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 401811
- Journal Information:
- Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 7 Vol. 34; ISSN 0020-1669; ISSN INOCAJ
- Country of Publication:
- United States
- Language:
- English
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