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Title: Materials Data on CdIn4As4S by Materials Project

Abstract

CdIn4As4S 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 InAs4 tetrahedra. The Cd–As bond length is 2.65 Å. All Cd–S bond lengths are 2.68 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine InAs4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.68 Å) In–As bond lengths. In the second In3+ site, In3+ is bonded to four As3- atoms to form corner-sharing InAs4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.67 Å) In–As bond lengths. In the third In3+ site, In3+ is bonded to four As3- atoms to form corner-sharing InAs4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.69 Å) In–As bond lengths. In the fourth In3+ site, In3+ is bonded to three equivalent As3- and one S2- atom to form InAs3S tetrahedra that share corners with three equivalent CdAsS3 tetrahedra andmore » corners with nine InAs4 tetrahedra. All In–As bond lengths are 2.67 Å. The In–S bond length is 2.56 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and three equivalent In3+ atoms to form AsCdIn3 tetrahedra that share corners with three equivalent SCd3In tetrahedra and corners with nine AsIn4 tetrahedra. In the second As3- site, As3- is bonded to four In3+ atoms to form corner-sharing AsIn4 tetrahedra. In the third As3- site, As3- is bonded to four In3+ atoms to form corner-sharing AsIn4 tetrahedra. In the fourth As3- site, As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with three equivalent SCd3In tetrahedra and corners with nine AsIn4 tetrahedra. S2- is bonded to three equivalent Cd2+ and one In3+ atom to form SCd3In tetrahedra that share corners with six AsIn4 tetrahedra and corners with six equivalent SCd3In tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1226798
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; CdIn4As4S; As-Cd-In-S
OSTI Identifier:
1681691
DOI:
https://doi.org/10.17188/1681691

Citation Formats

The Materials Project. Materials Data on CdIn4As4S by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1681691.
The Materials Project. Materials Data on CdIn4As4S by Materials Project. United States. doi:https://doi.org/10.17188/1681691
The Materials Project. 2019. "Materials Data on CdIn4As4S by Materials Project". United States. doi:https://doi.org/10.17188/1681691. https://www.osti.gov/servlets/purl/1681691. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1681691,
title = {Materials Data on CdIn4As4S by Materials Project},
author = {The Materials Project},
abstractNote = {CdIn4As4S 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 InAs4 tetrahedra. The Cd–As bond length is 2.65 Å. All Cd–S bond lengths are 2.68 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four As3- atoms to form InAs4 tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine InAs4 tetrahedra. There are three shorter (2.67 Å) and one longer (2.68 Å) In–As bond lengths. In the second In3+ site, In3+ is bonded to four As3- atoms to form corner-sharing InAs4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.67 Å) In–As bond lengths. In the third In3+ site, In3+ is bonded to four As3- atoms to form corner-sharing InAs4 tetrahedra. There are three shorter (2.66 Å) and one longer (2.69 Å) In–As bond lengths. In the fourth In3+ site, In3+ is bonded to three equivalent As3- and one S2- atom to form InAs3S tetrahedra that share corners with three equivalent CdAsS3 tetrahedra and corners with nine InAs4 tetrahedra. All In–As bond lengths are 2.67 Å. The In–S bond length is 2.56 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to one Cd2+ and three equivalent In3+ atoms to form AsCdIn3 tetrahedra that share corners with three equivalent SCd3In tetrahedra and corners with nine AsIn4 tetrahedra. In the second As3- site, As3- is bonded to four In3+ atoms to form corner-sharing AsIn4 tetrahedra. In the third As3- site, As3- is bonded to four In3+ atoms to form corner-sharing AsIn4 tetrahedra. In the fourth As3- site, As3- is bonded to four In3+ atoms to form AsIn4 tetrahedra that share corners with three equivalent SCd3In tetrahedra and corners with nine AsIn4 tetrahedra. S2- is bonded to three equivalent Cd2+ and one In3+ atom to form SCd3In tetrahedra that share corners with six AsIn4 tetrahedra and corners with six equivalent SCd3In tetrahedra.},
doi = {10.17188/1681691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}