Materials Data on Cd3As by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1748481· OSTI ID:1748481

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1748481
• Report Number(s): mp-1183587
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cd
Cd3As
crystal structure