Materials Data on Ni3S2 by Materials Project
Ni3S2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of edge, face, and corner-sharing NiS5 square pyramids. There are one shorter (2.24 Å) and four longer (2.39 Å) Ni–S bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of distorted edge, face, and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.30–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Ni+1.33+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.
- 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:
- 1308496
- Report Number(s):
- mp-850086
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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