U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca(GaS2)2 by Materials Project
Abstract
CaGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.06 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.01 Å) and four longer (3.08 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 3.02–3.09 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometrymore »
- Publication Date:
- Other Number(s):
- mp-14423
- 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; Ca(GaS2)2; Ca-Ga-S; crystal structure
- OSTI Identifier:
- 1190668
- DOI:
- https://doi.org/10.17188/1190668
Citation Formats
Materials Data on Ca(GaS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1190668.
Materials Data on Ca(GaS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1190668
2020.
"Materials Data on Ca(GaS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1190668. https://www.osti.gov/servlets/purl/1190668. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1190668,
title = {Materials Data on Ca(GaS2)2 by Materials Project},
abstractNote = {CaGa2S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.03 Å) and four longer (3.06 Å) Ca–S bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.01 Å) and four longer (3.08 Å) Ca–S bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 3.02–3.09 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded to two Ca2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing SCa2Ga2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ga3+ atoms.},
doi = {10.17188/1190668},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}