U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaBiBS4 by Materials Project
Abstract
BaBBiS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.50 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) B–S bond length. Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.54–3.18 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Bi3+ atom. In the third S2- site, S2- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SBa3Bi trigonal pyramids.
- Authors:
- Publication Date:
- Other Number(s):
- mp-861618
- 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; BaBiBS4; B-Ba-Bi-S
- OSTI Identifier:
- 1309226
- DOI:
- https://doi.org/10.17188/1309226
Citation Formats
The Materials Project. Materials Data on BaBiBS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1309226.
The Materials Project. Materials Data on BaBiBS4 by Materials Project. United States. doi:https://doi.org/10.17188/1309226
The Materials Project. 2020.
"Materials Data on BaBiBS4 by Materials Project". United States. doi:https://doi.org/10.17188/1309226. https://www.osti.gov/servlets/purl/1309226. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1309226,
title = {Materials Data on BaBiBS4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaBBiS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.50 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.80 Å) and two longer (1.81 Å) B–S bond length. Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.54–3.18 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one B3+, and one Bi3+ atom. In the third S2- site, S2- is bonded to three equivalent Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SBa3Bi trigonal pyramids.},
doi = {10.17188/1309226},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}