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Title: Materials Data on Cd3As by Materials Project

Abstract

Cd3As is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent As atoms to form distorted CdCd8As4 cuboctahedra that share corners with twelve equivalent CdCd8As4 cuboctahedra, edges with eight equivalent AsCd12 cuboctahedra, edges with sixteen CdCd8As4 cuboctahedra, faces with four equivalent AsCd12 cuboctahedra, and faces with fourteen CdCd8As4 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.20 Å) Cd–Cd bond lengths. All Cd–As bond lengths are 3.14 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent As atoms to form CdCd8As4 cuboctahedra that share corners with four equivalent CdCd8As4 cuboctahedra, corners with eight equivalent AsCd12 cuboctahedra, edges with twenty-four CdCd8As4 cuboctahedra, faces with six equivalent AsCd12 cuboctahedra, and faces with twelve CdCd8As4 cuboctahedra. All Cd–As bond lengths are 3.20 Å. As is bonded to twelve Cd atoms to form AsCd12 cuboctahedra that share corners with four equivalent AsCd12 cuboctahedra, corners with eight equivalent CdCd8As4 cuboctahedra, edges with eight equivalent AsCd12 cuboctahedra, edges with sixteen equivalent CdCd8As4 cuboctahedra, faces with four equivalent AsCd12 cuboctahedra, and facesmore » with fourteen CdCd8As4 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1183587
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; Cd3As; As-Cd
OSTI Identifier:
1748481
DOI:
https://doi.org/10.17188/1748481

Citation Formats

The Materials Project. Materials Data on Cd3As by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748481.
The Materials Project. Materials Data on Cd3As by Materials Project. United States. doi:https://doi.org/10.17188/1748481
The Materials Project. 2020. "Materials Data on Cd3As by Materials Project". United States. doi:https://doi.org/10.17188/1748481. https://www.osti.gov/servlets/purl/1748481. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1748481,
title = {Materials Data on Cd3As by Materials Project},
author = {The Materials Project},
abstractNote = {Cd3As is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent As atoms to form distorted CdCd8As4 cuboctahedra that share corners with twelve equivalent CdCd8As4 cuboctahedra, edges with eight equivalent AsCd12 cuboctahedra, edges with sixteen CdCd8As4 cuboctahedra, faces with four equivalent AsCd12 cuboctahedra, and faces with fourteen CdCd8As4 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.20 Å) Cd–Cd bond lengths. All Cd–As bond lengths are 3.14 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent As atoms to form CdCd8As4 cuboctahedra that share corners with four equivalent CdCd8As4 cuboctahedra, corners with eight equivalent AsCd12 cuboctahedra, edges with twenty-four CdCd8As4 cuboctahedra, faces with six equivalent AsCd12 cuboctahedra, and faces with twelve CdCd8As4 cuboctahedra. All Cd–As bond lengths are 3.20 Å. As is bonded to twelve Cd atoms to form AsCd12 cuboctahedra that share corners with four equivalent AsCd12 cuboctahedra, corners with eight equivalent CdCd8As4 cuboctahedra, edges with eight equivalent AsCd12 cuboctahedra, edges with sixteen equivalent CdCd8As4 cuboctahedra, faces with four equivalent AsCd12 cuboctahedra, and faces with fourteen CdCd8As4 cuboctahedra.},
doi = {10.17188/1748481},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}