skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on NiS2 by Materials Project

Abstract

NiS2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiS sheet oriented in the (0, 0, 1) direction and one S sheet oriented in the (0, 0, 1) direction. In the NiS sheet, Ni4+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing NiS5 trigonal bipyramids. There are one shorter (2.22 Å) and four longer (2.39 Å) Ni–S bond lengths. S2- is bonded in a distorted pentagonal planar geometry to five equivalent Ni4+ atoms. In the S sheet, S2- is bonded in a square co-planar geometry to four equivalent S2- atoms. All S–S bond lengths are 2.28 Å.

Publication Date:
Other Number(s):
mp-849092
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:
1308145
DOI:
https://doi.org/10.17188/1308145

Citation Formats

The Materials Project. Materials Data on NiS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308145.
The Materials Project. Materials Data on NiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1308145
The Materials Project. 2020. "Materials Data on NiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1308145. https://www.osti.gov/servlets/purl/1308145. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1308145,
title = {Materials Data on NiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiS2 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiS sheet oriented in the (0, 0, 1) direction and one S sheet oriented in the (0, 0, 1) direction. In the NiS sheet, Ni4+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing NiS5 trigonal bipyramids. There are one shorter (2.22 Å) and four longer (2.39 Å) Ni–S bond lengths. S2- is bonded in a distorted pentagonal planar geometry to five equivalent Ni4+ atoms. In the S sheet, S2- is bonded in a square co-planar geometry to four equivalent S2- atoms. All S–S bond lengths are 2.28 Å.},
doi = {10.17188/1308145},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}