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Title: Materials Data on Li(NiS)2 by Materials Project

Abstract

Li(NiS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent NiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent NiS4 tetrahedra. All Li–S bond lengths are 2.63 Å. Ni+1.50+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent NiS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. S2- is bonded to three equivalent Li1+ and four equivalent Ni+1.50+ atoms to form a mixture of distorted corner and edge-sharing SLi3Ni4 pentagonal bipyramids.

Publication Date:
Other Number(s):
mp-755570
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; Li(NiS)2; Li-Ni-S
OSTI Identifier:
1290088
DOI:
10.17188/1290088

Citation Formats

The Materials Project. Materials Data on Li(NiS)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290088.
The Materials Project. Materials Data on Li(NiS)2 by Materials Project. United States. doi:10.17188/1290088.
The Materials Project. 2020. "Materials Data on Li(NiS)2 by Materials Project". United States. doi:10.17188/1290088. https://www.osti.gov/servlets/purl/1290088. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290088,
title = {Materials Data on Li(NiS)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li(NiS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent NiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent NiS4 tetrahedra. All Li–S bond lengths are 2.63 Å. Ni+1.50+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent NiS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. S2- is bonded to three equivalent Li1+ and four equivalent Ni+1.50+ atoms to form a mixture of distorted corner and edge-sharing SLi3Ni4 pentagonal bipyramids.},
doi = {10.17188/1290088},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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