Materials Data on Ca(GaS2)2 by Materials Project
Abstract
CaGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.02 Å) and four longer (3.07 Å) Ca–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Ga2 trigonal pyramids.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1104167
- 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; Ca(GaS2)2; Ca-Ga-S
- OSTI Identifier:
- 1757087
- DOI:
- https://doi.org/10.17188/1757087
Citation Formats
The Materials Project. Materials Data on Ca(GaS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1757087.
The Materials Project. Materials Data on Ca(GaS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1757087
The Materials Project. 2020.
"Materials Data on Ca(GaS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1757087. https://www.osti.gov/servlets/purl/1757087. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757087,
title = {Materials Data on Ca(GaS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaGa2S4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.02 Å) and four longer (3.07 Å) Ca–S bond lengths. Ga3+ is bonded to four S2- atoms to form edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.29–2.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Ga2 trigonal pyramids.},
doi = {10.17188/1757087},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 03 00:00:00 EDT 2020},
month = {Thu Sep 03 00:00:00 EDT 2020}
}
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