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Title: Materials Data on Cd2GaCuS4 by Materials Project

Abstract

CuCd2GaS4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with four equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.41 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.56 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.61 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Ga–S bond distancesmore » ranging from 2.32–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three Cd2+ atoms to form corner-sharing SCd3Cu tetrahedra. In the second S2- site, S2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SCd3Ga tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Ga3+ atom to form corner-sharing SCdGaCu2 tetrahedra. In the fourth S2- site, S2- is bonded to one Cu1+, one Cd2+, and two equivalent Ga3+ atoms to form corner-sharing SCdGa2Cu tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1226976
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; Cd2GaCuS4; Cd-Cu-Ga-S
OSTI Identifier:
1712292
DOI:
https://doi.org/10.17188/1712292

Citation Formats

The Materials Project. Materials Data on Cd2GaCuS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1712292.
The Materials Project. Materials Data on Cd2GaCuS4 by Materials Project. United States. doi:https://doi.org/10.17188/1712292
The Materials Project. 2020. "Materials Data on Cd2GaCuS4 by Materials Project". United States. doi:https://doi.org/10.17188/1712292. https://www.osti.gov/servlets/purl/1712292. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1712292,
title = {Materials Data on Cd2GaCuS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CuCd2GaS4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with four equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.41 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.56 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.61 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.32–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three Cd2+ atoms to form corner-sharing SCd3Cu tetrahedra. In the second S2- site, S2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SCd3Ga tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Ga3+ atom to form corner-sharing SCdGaCu2 tetrahedra. In the fourth S2- site, S2- is bonded to one Cu1+, one Cd2+, and two equivalent Ga3+ atoms to form corner-sharing SCdGa2Cu tetrahedra.},
doi = {10.17188/1712292},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}