Materials Data on Ba2S3 by Materials Project
Abstract
Ba2S3 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.23 Å. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.33- atom. The S–S bond length is 2.11 Å. In the second S+1.33- site, S+1.33- is bonded to six Ba2+ atoms to form a mixture of distorted edge and corner-sharing SBa6 pentagonal pyramids.
- Authors:
- Publication Date:
- Other Number(s):
- mp-28978
- 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; Ba2S3; Ba-S
- OSTI Identifier:
- 1203033
- DOI:
- https://doi.org/10.17188/1203033
Citation Formats
The Materials Project. Materials Data on Ba2S3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203033.
The Materials Project. Materials Data on Ba2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1203033
The Materials Project. 2020.
"Materials Data on Ba2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1203033. https://www.osti.gov/servlets/purl/1203033. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203033,
title = {Materials Data on Ba2S3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2S3 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five S+1.33- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.23 Å. There are two inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.33- atom. The S–S bond length is 2.11 Å. In the second S+1.33- site, S+1.33- is bonded to six Ba2+ atoms to form a mixture of distorted edge and corner-sharing SBa6 pentagonal pyramids.},
doi = {10.17188/1203033},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}