U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2GaSbS5 by Materials Project
Abstract
Ba2GaSbS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.44 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.23–2.33 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing SBa4Sb square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1203806
- 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; Ba2GaSbS5; Ba-Ga-S-Sb
- OSTI Identifier:
- 1663910
- DOI:
- https://doi.org/10.17188/1663910
Citation Formats
The Materials Project. Materials Data on Ba2GaSbS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663910.
The Materials Project. Materials Data on Ba2GaSbS5 by Materials Project. United States. doi:https://doi.org/10.17188/1663910
The Materials Project. 2020.
"Materials Data on Ba2GaSbS5 by Materials Project". United States. doi:https://doi.org/10.17188/1663910. https://www.osti.gov/servlets/purl/1663910. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1663910,
title = {Materials Data on Ba2GaSbS5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2GaSbS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.29–3.44 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.23–2.33 Å. Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Ga3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing SBa4Sb square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Ga3+ atom.},
doi = {10.17188/1663910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}