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Title: Materials Data on CdSnAs2 by Materials Project

Abstract

CdSnAs2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.74 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 trigonal pyramids that share corners with three equivalent CdAs4 tetrahedra, corners with three equivalent SnAs4 tetrahedra, and corners with six equivalent CdAs4 trigonal pyramids. There are a spread of Cd–As bond distances ranging from 2.66–2.86 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.74 Å. In the fourth Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Cd–As bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.75 Å. In the sixth Cd2+ site, Cd2+ is bonded to four As3-more » atoms to form CdAs4 tetrahedra that share corners with three equivalent SnAs4 tetrahedra and corners with nine CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.72 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with three equivalent CdAs4 tetrahedra and corners with nine SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.61–2.87 Å. In the second Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Sn–As bond lengths. In the third Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. All Sn–As bond lengths are 2.72 Å. In the fourth Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.71–2.73 Å. In the fifth Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.73 Å) Sn–As bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with nine SnAs4 tetrahedra and corners with three equivalent CdAs4 trigonal pyramids. There are a spread of Sn–As bond distances ranging from 2.75–2.84 Å. There are twelve inequivalent As3- sites. In the first As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the second As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the third As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the fourth As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the fifth As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the sixth As3- site, As3- is bonded to one Cd2+ and three equivalent Sn4+ atoms to form AsCdSn3 tetrahedra that share corners with nine AsSn4 tetrahedra and corners with three equivalent AsCd4 trigonal pyramids. In the seventh As3- site, As3- is bonded to four Cd2+ atoms to form AsCd4 trigonal pyramids that share corners with six AsCdSn3 tetrahedra and corners with six equivalent AsCd4 trigonal pyramids. In the eighth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the ninth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the tenth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the eleventh As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the twelfth As3- site, As3- is bonded to three equivalent Cd2+ and one Sn4+ atom to form corner-sharing AsCd3Sn tetrahedra.« less

Publication Date:
Other Number(s):
mp-676728
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CdSnAs2; As-Cd-Sn
OSTI Identifier:
1283154
DOI:
https://doi.org/10.17188/1283154

Citation Formats

The Materials Project. Materials Data on CdSnAs2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283154.
The Materials Project. Materials Data on CdSnAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1283154
The Materials Project. 2020. "Materials Data on CdSnAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1283154. https://www.osti.gov/servlets/purl/1283154. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283154,
title = {Materials Data on CdSnAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {CdSnAs2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.74 Å) Cd–As bond lengths. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 trigonal pyramids that share corners with three equivalent CdAs4 tetrahedra, corners with three equivalent SnAs4 tetrahedra, and corners with six equivalent CdAs4 trigonal pyramids. There are a spread of Cd–As bond distances ranging from 2.66–2.86 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.74 Å. In the fourth Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Cd–As bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four As3- atoms to form corner-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.75 Å. In the sixth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent SnAs4 tetrahedra and corners with nine CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–2.72 Å. There are six inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with three equivalent CdAs4 tetrahedra and corners with nine SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.61–2.87 Å. In the second Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Sn–As bond lengths. In the third Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. All Sn–As bond lengths are 2.72 Å. In the fourth Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are a spread of Sn–As bond distances ranging from 2.71–2.73 Å. In the fifth Sn4+ site, Sn4+ is bonded to four As3- atoms to form corner-sharing SnAs4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.73 Å) Sn–As bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to four As3- atoms to form SnAs4 tetrahedra that share corners with nine SnAs4 tetrahedra and corners with three equivalent CdAs4 trigonal pyramids. There are a spread of Sn–As bond distances ranging from 2.75–2.84 Å. There are twelve inequivalent As3- sites. In the first As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the second As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the third As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the fourth As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the fifth As3- site, As3- is bonded to four Sn4+ atoms to form corner-sharing AsSn4 tetrahedra. In the sixth As3- site, As3- is bonded to one Cd2+ and three equivalent Sn4+ atoms to form AsCdSn3 tetrahedra that share corners with nine AsSn4 tetrahedra and corners with three equivalent AsCd4 trigonal pyramids. In the seventh As3- site, As3- is bonded to four Cd2+ atoms to form AsCd4 trigonal pyramids that share corners with six AsCdSn3 tetrahedra and corners with six equivalent AsCd4 trigonal pyramids. In the eighth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the ninth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the tenth As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the eleventh As3- site, As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. In the twelfth As3- site, As3- is bonded to three equivalent Cd2+ and one Sn4+ atom to form corner-sharing AsCd3Sn tetrahedra.},
doi = {10.17188/1283154},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}