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Title: Materials Data on CdGa4As4S by Materials Project

Abstract

CdGa4As4S is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to one As3- and three equivalent S2- atoms to form CdAsS3 tetrahedra that share corners with six equivalent CdAsS3 tetrahedra and corners with six GaAs4 tetrahedra. The Cd–As bond length is 2.61 Å. All Cd–S bond lengths are 2.59 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine GaAs4 tetrahedra. All Ga–As bond lengths are 2.49 Å. In the second Ga3+ site, Ga3+ is bonded to four As3- atoms to form corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.50 Å. In the third Ga3+ site, Ga3+ is bonded to four As3- atoms to form corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.50 Å. In the fourth Ga3+ site, Ga3+ is bonded to three equivalent As3- and one S2- atom to form GaAs3S tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine GaAs4 tetrahedra. All Ga–As bond lengths are 2.49 Å. The Ga–S bond length is 2.33 Å. There aremore » four inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form AsCdGa3 tetrahedra that share corners with three equivalent SCd3Ga tetrahedra and corners with nine AsGa4 tetrahedra. In the second As3- site, As3- is bonded to four Ga3+ atoms to form corner-sharing AsGa4 tetrahedra. In the third As3- site, As3- is bonded to four Ga3+ atoms to form corner-sharing AsGa4 tetrahedra. In the fourth As3- site, As3- is bonded to four Ga3+ atoms to form AsGa4 tetrahedra that share corners with three equivalent SCd3Ga tetrahedra and corners with nine AsGa4 tetrahedra. S2- is bonded to three equivalent Cd2+ and one Ga3+ atom to form SCd3Ga tetrahedra that share corners with six AsGa4 tetrahedra and corners with six equivalent SCd3Ga tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1226842
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; CdGa4As4S; As-Cd-Ga-S
OSTI Identifier:
1666858
DOI:
https://doi.org/10.17188/1666858

Citation Formats

The Materials Project. Materials Data on CdGa4As4S by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666858.
The Materials Project. Materials Data on CdGa4As4S by Materials Project. United States. doi:https://doi.org/10.17188/1666858
The Materials Project. 2019. "Materials Data on CdGa4As4S by Materials Project". United States. doi:https://doi.org/10.17188/1666858. https://www.osti.gov/servlets/purl/1666858. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1666858,
title = {Materials Data on CdGa4As4S by Materials Project},
author = {The Materials Project},
abstractNote = {CdGa4As4S is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to one As3- and three equivalent S2- atoms to form CdAsS3 tetrahedra that share corners with six equivalent CdAsS3 tetrahedra and corners with six GaAs4 tetrahedra. The Cd–As bond length is 2.61 Å. All Cd–S bond lengths are 2.59 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine GaAs4 tetrahedra. All Ga–As bond lengths are 2.49 Å. In the second Ga3+ site, Ga3+ is bonded to four As3- atoms to form corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.50 Å. In the third Ga3+ site, Ga3+ is bonded to four As3- atoms to form corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.50 Å. In the fourth Ga3+ site, Ga3+ is bonded to three equivalent As3- and one S2- atom to form GaAs3S tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine GaAs4 tetrahedra. All Ga–As bond lengths are 2.49 Å. The Ga–S bond length is 2.33 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form AsCdGa3 tetrahedra that share corners with three equivalent SCd3Ga tetrahedra and corners with nine AsGa4 tetrahedra. In the second As3- site, As3- is bonded to four Ga3+ atoms to form corner-sharing AsGa4 tetrahedra. In the third As3- site, As3- is bonded to four Ga3+ atoms to form corner-sharing AsGa4 tetrahedra. In the fourth As3- site, As3- is bonded to four Ga3+ atoms to form AsGa4 tetrahedra that share corners with three equivalent SCd3Ga tetrahedra and corners with nine AsGa4 tetrahedra. S2- is bonded to three equivalent Cd2+ and one Ga3+ atom to form SCd3Ga tetrahedra that share corners with six AsGa4 tetrahedra and corners with six equivalent SCd3Ga tetrahedra.},
doi = {10.17188/1666858},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}