Materials Data on VZnCu3Se4 by Materials Project
VCu3ZnSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. V3+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.46 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent VSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Zn–Se bond lengths are 2.52 Å. Se2- is bonded in a distorted pentagonal planar geometry to one V3+, three equivalent Cu1+, and one Zn2+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1759532
- Report Number(s):
- mp-1178753
- Country of Publication:
- United States
- Language:
- English
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