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Title: Materials Data on NiS2 by Materials Project

Abstract

NiS2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to twelve equivalent S2- atoms to form a mixture of edge and face-sharing NiS12 cuboctahedra. All Ni–S bond lengths are 2.83 Å. In the second Ni4+ site, Ni4+ is bonded to twelve equivalent S2- atoms to form a mixture of edge and face-sharing NiS12 cuboctahedra. All Ni–S bond lengths are 2.82 Å. S2- is bonded in a 11-coordinate geometry to six Ni4+ and five equivalent S2- atoms. There are a spread of S–S bond distances ranging from 2.52–2.58 Å.

Publication Date:
Other Number(s):
mp-849075
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NiS2; Ni-S
OSTI Identifier:
1308137
DOI:
https://doi.org/10.17188/1308137

Citation Formats

The Materials Project. Materials Data on NiS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308137.
The Materials Project. Materials Data on NiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1308137
The Materials Project. 2020. "Materials Data on NiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1308137. https://www.osti.gov/servlets/purl/1308137. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1308137,
title = {Materials Data on NiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiS2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to twelve equivalent S2- atoms to form a mixture of edge and face-sharing NiS12 cuboctahedra. All Ni–S bond lengths are 2.83 Å. In the second Ni4+ site, Ni4+ is bonded to twelve equivalent S2- atoms to form a mixture of edge and face-sharing NiS12 cuboctahedra. All Ni–S bond lengths are 2.82 Å. S2- is bonded in a 11-coordinate geometry to six Ni4+ and five equivalent S2- atoms. There are a spread of S–S bond distances ranging from 2.52–2.58 Å.},
doi = {10.17188/1308137},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}