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Title: Materials Data on Ni3S4 by Materials Project

Abstract

Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.17 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.28 Å. S2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNi4 trigonal pyramids.

Publication Date:
Other Number(s):
mp-1050
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; Ni3S4; Ni-S
OSTI Identifier:
1187163
DOI:
https://doi.org/10.17188/1187163

Citation Formats

The Materials Project. Materials Data on Ni3S4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1187163.
The Materials Project. Materials Data on Ni3S4 by Materials Project. United States. doi:https://doi.org/10.17188/1187163
The Materials Project. 2020. "Materials Data on Ni3S4 by Materials Project". United States. doi:https://doi.org/10.17188/1187163. https://www.osti.gov/servlets/purl/1187163. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1187163,
title = {Materials Data on Ni3S4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing NiS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Ni–S bond lengths are 2.17 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with six equivalent NiS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Ni–S bond lengths are 2.28 Å. S2- is bonded to four Ni+2.67+ atoms to form a mixture of distorted edge and corner-sharing SNi4 trigonal pyramids.},
doi = {10.17188/1187163},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}