Materials Data on Sr4ZnCu(WO6)2 by Materials Project
Sr4CuZn(WO6)2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with two equivalent ZnO6 octahedra, and faces with four WO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.10 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent ZnO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. All W–O bond lengths are 1.95 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent CuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There is two shorter (1.95 Å) and four longer (1.96 Å) W–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are four shorter (2.08 Å) and two longer (2.16 Å) Cu–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.09 Å) and two longer (2.16 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Zn2+ atom to form distorted OSr4ZnW octahedra that share corners with six equivalent OSr4ZnW octahedra and edges with four equivalent OSr4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one W6+, and one Cu2+ atom to form distorted OSr4CuW octahedra that share corners with six equivalent OSr4CuW octahedra and edges with four equivalent OSr4ZnW octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one W6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+, one W6+, and one Zn2+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1709715
- Report Number(s):
- mp-1218483
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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