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Title: Materials Data on GaCuS2 by Materials Project

Abstract

CuGaS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with nine equivalent GaS6 octahedra, corners with six equivalent CuS4 tetrahedra, and a faceface with one GaS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are one shorter (2.28 Å) and three longer (2.32 Å) Cu–S bond lengths. Ga3+ is bonded to six S2- atoms to form distorted GaS6 octahedra that share corners with nine equivalent CuS4 tetrahedra, edges with six equivalent GaS6 octahedra, and a faceface with one CuS4 tetrahedra. There are three shorter (2.43 Å) and three longer (2.70 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing SGa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu1+ and three equivalent Ga3+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1096985
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; GaCuS2; Cu-Ga-S
OSTI Identifier:
1679229
DOI:
https://doi.org/10.17188/1679229

Citation Formats

The Materials Project. Materials Data on GaCuS2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679229.
The Materials Project. Materials Data on GaCuS2 by Materials Project. United States. doi:https://doi.org/10.17188/1679229
The Materials Project. 2020. "Materials Data on GaCuS2 by Materials Project". United States. doi:https://doi.org/10.17188/1679229. https://www.osti.gov/servlets/purl/1679229. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1679229,
title = {Materials Data on GaCuS2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuGaS2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with nine equivalent GaS6 octahedra, corners with six equivalent CuS4 tetrahedra, and a faceface with one GaS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are one shorter (2.28 Å) and three longer (2.32 Å) Cu–S bond lengths. Ga3+ is bonded to six S2- atoms to form distorted GaS6 octahedra that share corners with nine equivalent CuS4 tetrahedra, edges with six equivalent GaS6 octahedra, and a faceface with one CuS4 tetrahedra. There are three shorter (2.43 Å) and three longer (2.70 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three equivalent Ga3+ atoms to form corner-sharing SGa3Cu tetrahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu1+ and three equivalent Ga3+ atoms.},
doi = {10.17188/1679229},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}