Materials Data on NiS2 by Materials Project
NiS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six equivalent SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.34 Å) and four longer (2.37 Å) Ni–S bond lengths. S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra, corners with thirteen equivalent SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°. The S–S bond length is 2.09 Å.
- 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:
- 1308134
- Report Number(s):
- mp-849059
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on NiS2 by Materials Project
Materials Data on NiS2 by Materials Project