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Title: Materials Data on Ni18Bi3AsS16 by Materials Project

Abstract

Ni18Bi2AsS16Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two bismuth molecules and one Ni18Bi2AsS16 framework. In the Ni18Bi2AsS16 framework, there are three inequivalent Ni+1.78+ sites. In the first Ni+1.78+ site, Ni+1.78+ is bonded to one As3- and four S2- atoms to form a mixture of distorted face, edge, and corner-sharing NiAsS4 trigonal bipyramids. The Ni–As bond length is 2.46 Å. There are two shorter (2.27 Å) and two longer (2.38 Å) Ni–S bond lengths. In the second Ni+1.78+ site, Ni+1.78+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.30 Å. In the third Ni+1.78+ site, Ni+1.78+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.23 Å) and two longer (2.27 Å) Ni–S bond lengths. Bi1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.80 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Ni+1.78+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ni+1.78+ and one Bi1+ atom. In the second S2- site,more » S2- is bonded in a 5-coordinate geometry to five Ni+1.78+ atoms.« less

Publication Date:
Other Number(s):
mp-556357
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; Ni18Bi3AsS16; As-Bi-Ni-S
OSTI Identifier:
1269307
DOI:
10.17188/1269307

Citation Formats

The Materials Project. Materials Data on Ni18Bi3AsS16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269307.
The Materials Project. Materials Data on Ni18Bi3AsS16 by Materials Project. United States. doi:10.17188/1269307.
The Materials Project. 2020. "Materials Data on Ni18Bi3AsS16 by Materials Project". United States. doi:10.17188/1269307. https://www.osti.gov/servlets/purl/1269307. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1269307,
title = {Materials Data on Ni18Bi3AsS16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni18Bi2AsS16Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two bismuth molecules and one Ni18Bi2AsS16 framework. In the Ni18Bi2AsS16 framework, there are three inequivalent Ni+1.78+ sites. In the first Ni+1.78+ site, Ni+1.78+ is bonded to one As3- and four S2- atoms to form a mixture of distorted face, edge, and corner-sharing NiAsS4 trigonal bipyramids. The Ni–As bond length is 2.46 Å. There are two shorter (2.27 Å) and two longer (2.38 Å) Ni–S bond lengths. In the second Ni+1.78+ site, Ni+1.78+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.30 Å. In the third Ni+1.78+ site, Ni+1.78+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.23 Å) and two longer (2.27 Å) Ni–S bond lengths. Bi1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.80 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Ni+1.78+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ni+1.78+ and one Bi1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.78+ atoms.},
doi = {10.17188/1269307},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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