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Title: Materials Data on Ni9BiTeS8 by Materials Project

Abstract

Ni9BiTeS8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni+1.89+ sites. In the first Ni+1.89+ site, Ni+1.89+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.31 Å. In the second Ni+1.89+ site, Ni+1.89+ is bonded to one Te2- and four S2- atoms to form a mixture of distorted edge, face, and corner-sharing NiTeS4 square pyramids. The Ni–Te bond length is 2.70 Å. There are two shorter (2.24 Å) and two longer (2.32 Å) Ni–S bond lengths. Bi1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.81 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ni+1.89+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.89+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ni+1.89+ and one Bi1+ atom.

Publication Date:
Other Number(s):
mp-1189904
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; Ni9BiTeS8; Bi-Ni-S-Te
OSTI Identifier:
1664136
DOI:
https://doi.org/10.17188/1664136

Citation Formats

The Materials Project. Materials Data on Ni9BiTeS8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664136.
The Materials Project. Materials Data on Ni9BiTeS8 by Materials Project. United States. doi:https://doi.org/10.17188/1664136
The Materials Project. 2020. "Materials Data on Ni9BiTeS8 by Materials Project". United States. doi:https://doi.org/10.17188/1664136. https://www.osti.gov/servlets/purl/1664136. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1664136,
title = {Materials Data on Ni9BiTeS8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni9BiTeS8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ni+1.89+ sites. In the first Ni+1.89+ site, Ni+1.89+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.31 Å. In the second Ni+1.89+ site, Ni+1.89+ is bonded to one Te2- and four S2- atoms to form a mixture of distorted edge, face, and corner-sharing NiTeS4 square pyramids. The Ni–Te bond length is 2.70 Å. There are two shorter (2.24 Å) and two longer (2.32 Å) Ni–S bond lengths. Bi1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.81 Å. Te2- is bonded in a body-centered cubic geometry to eight equivalent Ni+1.89+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.89+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Ni+1.89+ and one Bi1+ atom.},
doi = {10.17188/1664136},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}