Materials Data on NiS2 by Materials Project
NiS2 is Skutterudite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Ni–S bond distances ranging from 2.23–2.78 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Ni–S bond distances ranging from 2.23–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–77°. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–76°. The S–S bond length is 2.10 Å. In the third S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–76°. In the fourth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–77°.
- 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:
- 1308528
- Report Number(s):
- mp-850131
- 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