Materials Data on Ni3S4 by Materials Project
Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.17 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.28 Å. S2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNi4 trigonal pyramids.
- 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:
- 1187163
- Report Number(s):
- mp-1050
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Fe5Ni7S16 by Materials Project
Materials Data on Co(NiS2)2 by Materials Project