Materials Data on Zr2CuS4 by Materials Project
CuZr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr+3.50+ is bonded to six equivalent S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Zr–S bond lengths are 2.60 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.29 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Zr+3.50+ and one Cu1+ 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:
- 1189887
- Report Number(s):
- mp-14025
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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