U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556357
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ni18Bi3AsS16; As-Bi-Ni-S
- OSTI Identifier:
- 1269307
- DOI:
- https://doi.org/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:https://doi.org/10.17188/1269307
The Materials Project. 2020.
"Materials Data on Ni18Bi3AsS16 by Materials Project". United States. doi:https://doi.org/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 = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}