Materials Data on Cd3Bi by Materials Project

Abstract

Cd3Bi 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 Bi atoms to form distorted CdCd8Bi4 cuboctahedra that share corners with twelve equivalent CdCd8Bi4 cuboctahedra, edges with eight equivalent BiCd12 cuboctahedra, edges with sixteen CdCd8Bi4 cuboctahedra, faces with four equivalent BiCd12 cuboctahedra, and faces with fourteen CdCd8Bi4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.36 Å) Cd–Cd bond lengths. All Cd–Bi bond lengths are 3.30 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent Bi atoms to form CdCd8Bi4 cuboctahedra that share corners with four equivalent CdCd8Bi4 cuboctahedra, corners with eight equivalent BiCd12 cuboctahedra, edges with twenty-four CdCd8Bi4 cuboctahedra, faces with six equivalent BiCd12 cuboctahedra, and faces with twelve CdCd8Bi4 cuboctahedra. All Cd–Bi bond lengths are 3.36 Å. Bi is bonded to twelve Cd atoms to form BiCd12 cuboctahedra that share corners with four equivalent BiCd12 cuboctahedra, corners with eight equivalent CdCd8Bi4 cuboctahedra, edges with eight equivalent BiCd12 cuboctahedra, edges with sixteen equivalent CdCd8Bi4 cuboctahedra, faces with four equivalent BiCd12 cuboctahedra, and faces with fourteen CdCd8Bi4 cuboctahedra.