U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsGaS3 by Materials Project
Abstract
CsGaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to nine S+1.33- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.05 Å. Ga3+ is bonded to four S+1.33- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms. In the second S+1.33- site, S+1.33- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Ga3+ atom. In the third S+1.33- site, S+1.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ga3+ atom.
- Publication Date:
- Other Number(s):
- mp-562726
- 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; Cs-Ga-S; CsGaS3; crystal structure
- OSTI Identifier:
- 1272383
- DOI:
- https://doi.org/10.17188/1272383
Citation Formats
Materials Data on CsGaS3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272383.
Materials Data on CsGaS3 by Materials Project. United States. doi:https://doi.org/10.17188/1272383
2020.
"Materials Data on CsGaS3 by Materials Project". United States. doi:https://doi.org/10.17188/1272383. https://www.osti.gov/servlets/purl/1272383. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1272383,
title = {Materials Data on CsGaS3 by Materials Project},
abstractNote = {CsGaS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to nine S+1.33- atoms. There are a spread of Cs–S bond distances ranging from 3.64–4.05 Å. Ga3+ is bonded to four S+1.33- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ga3+ atoms. In the second S+1.33- site, S+1.33- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Ga3+ atom. In the third S+1.33- site, S+1.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ga3+ atom.},
doi = {10.17188/1272383},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}