Materials Data on Zn(NiS2)2 by Materials Project
Zn(NiS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent NiS6 octahedra. There are four shorter (2.30 Å) and two longer (2.31 Å) Ni–S bond lengths. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Zn–S bond lengths are 2.34 Å. S2- is bonded to three equivalent Ni3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SZnNi3 trigonal pyramids.
- 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:
- 1339680
- Report Number(s):
- mvc-11132
- Country of Publication:
- United States
- Language:
- English
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