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Title: Materials Data on NiS2 by Materials Project

Abstract

NiS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six equivalent SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.34 Å) and four longer (2.37 Å) Ni–S bond lengths. S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra, corners with thirteen equivalent SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°. The S–S bond length is 2.09 Å.

Publication Date:
Other Number(s):
mp-849059
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:
1308134
DOI:
https://doi.org/10.17188/1308134

Citation Formats

The Materials Project. Materials Data on NiS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308134.
The Materials Project. Materials Data on NiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1308134
The Materials Project. 2020. "Materials Data on NiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1308134. https://www.osti.gov/servlets/purl/1308134. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1308134,
title = {Materials Data on NiS2 by Materials Project},
author = {The Materials Project},
abstractNote = {NiS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six equivalent SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.34 Å) and four longer (2.37 Å) Ni–S bond lengths. S2- is bonded to three equivalent Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three equivalent NiS6 octahedra, corners with thirteen equivalent SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°. The S–S bond length is 2.09 Å.},
doi = {10.17188/1308134},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}