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Title: Materials Data on Ca(CdAs)2 by Materials Project

Abstract

CaCd2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Ca–As bond lengths are 3.09 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.74 Å) and one longer (2.89 Å) Cd–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Cd4 pentagonal bipyramids.

Authors:
Publication Date:
Other Number(s):
mp-7067
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; Ca(CdAs)2; As-Ca-Cd
OSTI Identifier:
1286257
DOI:
https://doi.org/10.17188/1286257

Citation Formats

The Materials Project. Materials Data on Ca(CdAs)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286257.
The Materials Project. Materials Data on Ca(CdAs)2 by Materials Project. United States. doi:https://doi.org/10.17188/1286257
The Materials Project. 2020. "Materials Data on Ca(CdAs)2 by Materials Project". United States. doi:https://doi.org/10.17188/1286257. https://www.osti.gov/servlets/purl/1286257. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1286257,
title = {Materials Data on Ca(CdAs)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCd2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent As3- atoms to form CaAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent CaAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Ca–As bond lengths are 3.09 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent CaAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent CaAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–56°. There are three shorter (2.74 Å) and one longer (2.89 Å) Cd–As bond lengths. As3- is bonded to three equivalent Ca2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsCa3Cd4 pentagonal bipyramids.},
doi = {10.17188/1286257},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}