U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Ga2S5 by Materials Project
Abstract
Ba2Ga2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.55 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry tomore »
- Publication Date:
- Other Number(s):
- mp-18421
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Ga-S; Ba2Ga2S5; crystal structure
- OSTI Identifier:
- 1193099
- DOI:
- https://doi.org/10.17188/1193099
Citation Formats
Materials Data on Ba2Ga2S5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193099.
Materials Data on Ba2Ga2S5 by Materials Project. United States. doi:https://doi.org/10.17188/1193099
2020.
"Materials Data on Ba2Ga2S5 by Materials Project". United States. doi:https://doi.org/10.17188/1193099. https://www.osti.gov/servlets/purl/1193099. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1193099,
title = {Materials Data on Ba2Ga2S5 by Materials Project},
abstractNote = {Ba2Ga2S5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.55 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.23–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.32 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1193099},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}