Materials Data on NiS2 by Materials Project
Abstract
NiS2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with three equivalent SNi3S tetrahedra, and edges with four equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–S bond distances ranging from 2.35–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra and corners with six equivalent SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 56–73°.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1103643
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NiS2; Ni-S
- OSTI Identifier:
- 1698908
- DOI:
- https://doi.org/10.17188/1698908
Citation Formats
The Materials Project. Materials Data on NiS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698908.
The Materials Project. Materials Data on NiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1698908
The Materials Project. 2020.
"Materials Data on NiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1698908. https://www.osti.gov/servlets/purl/1698908. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1698908,
title = {Materials Data on NiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiS2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent NiS6 octahedra, corners with three equivalent SNi3S tetrahedra, and edges with four equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–S bond distances ranging from 2.35–2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ni4+ and one S2- atom. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra and corners with six equivalent SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 56–73°.},
doi = {10.17188/1698908},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}