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Title: Materials Data on Cd3As2 by Materials Project

Abstract

Cd3As2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.67–2.96 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–3.04 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.56–2.88 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight Cd2+ atoms. In the third As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra,more » and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the fourth As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. In the fifth As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°.« less

Publication Date:
Other Number(s):
mp-1199496
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; Cd3As2; As-Cd
OSTI Identifier:
1651511
DOI:
https://doi.org/10.17188/1651511

Citation Formats

The Materials Project. Materials Data on Cd3As2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651511.
The Materials Project. Materials Data on Cd3As2 by Materials Project. United States. doi:https://doi.org/10.17188/1651511
The Materials Project. 2020. "Materials Data on Cd3As2 by Materials Project". United States. doi:https://doi.org/10.17188/1651511. https://www.osti.gov/servlets/purl/1651511. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1651511,
title = {Materials Data on Cd3As2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd3As2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.67–2.96 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.70–3.04 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing CdAs4 tetrahedra. There are a spread of Cd–As bond distances ranging from 2.56–2.88 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–67°. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight Cd2+ atoms. In the third As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. In the fourth As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. In the fifth As3- site, As3- is bonded to six Cd2+ atoms to form distorted AsCd6 octahedra that share corners with four AsCd6 octahedra, corners with two equivalent AsCd4 tetrahedra, and edges with four AsCd6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°.},
doi = {10.17188/1651511},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}