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Title: Materials Data on Nb2NiS4 by Materials Project

Abstract

Nb2NiS4 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb2NiS4 sheet oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.36 Å) and three longer (2.41 Å) Nb–S bond lengths. Ni1+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Nb+3.50+ and three equivalent Ni1+ atoms to form a mixture of distorted corner and edge-sharing SNbNi3 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.

Publication Date:
Other Number(s):
mp-1206548
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; Nb2NiS4; Nb-Ni-S
OSTI Identifier:
1738979
DOI:
https://doi.org/10.17188/1738979

Citation Formats

The Materials Project. Materials Data on Nb2NiS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738979.
The Materials Project. Materials Data on Nb2NiS4 by Materials Project. United States. doi:https://doi.org/10.17188/1738979
The Materials Project. 2020. "Materials Data on Nb2NiS4 by Materials Project". United States. doi:https://doi.org/10.17188/1738979. https://www.osti.gov/servlets/purl/1738979. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738979,
title = {Materials Data on Nb2NiS4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb2NiS4 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb2NiS4 sheet oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.36 Å) and three longer (2.41 Å) Nb–S bond lengths. Ni1+ is bonded to six equivalent S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.34 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Nb+3.50+ and three equivalent Ni1+ atoms to form a mixture of distorted corner and edge-sharing SNbNi3 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.},
doi = {10.17188/1738979},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}