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

Title: Materials Data on Ni3S2 by Materials Project

Abstract

Ni3S2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of edge, face, and corner-sharing NiS5 square pyramids. There are one shorter (2.24 Å) and four longer (2.39 Å) Ni–S bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of distorted edge, face, and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.30–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Ni+1.33+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.

Publication Date:
Other Number(s):
mp-850086
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; Ni3S2; Ni-S
OSTI Identifier:
1308496
DOI:
https://doi.org/10.17188/1308496

Citation Formats

The Materials Project. Materials Data on Ni3S2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308496.
The Materials Project. Materials Data on Ni3S2 by Materials Project. United States. doi:https://doi.org/10.17188/1308496
The Materials Project. 2020. "Materials Data on Ni3S2 by Materials Project". United States. doi:https://doi.org/10.17188/1308496. https://www.osti.gov/servlets/purl/1308496. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1308496,
title = {Materials Data on Ni3S2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3S2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of edge, face, and corner-sharing NiS5 square pyramids. There are one shorter (2.24 Å) and four longer (2.39 Å) Ni–S bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded to five S2- atoms to form a mixture of distorted edge, face, and corner-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.30–2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a body-centered cubic geometry to eight Ni+1.33+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Ni+1.33+ atoms.},
doi = {10.17188/1308496},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}