Materials Data on Cd3Pb by Materials Project

Abstract

Cd3Pb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight equivalent Cd and four equivalent Pb atoms to form distorted CdCd8Pb4 cuboctahedra that share corners with four equivalent PbCd12 cuboctahedra, corners with fourteen CdCd8Pb4 cuboctahedra, edges with six equivalent PbCd12 cuboctahedra, edges with twelve equivalent CdCd8Pb4 cuboctahedra, faces with four equivalent PbCd12 cuboctahedra, and faces with sixteen CdCd8Pb4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.22–3.46 Å. All Cd–Pb bond lengths are 3.34 Å. In the second Cd site, Cd is bonded to eight Cd and four equivalent Pb atoms to form distorted CdCd8Pb4 cuboctahedra that share corners with four equivalent PbCd12 cuboctahedra, corners with fourteen CdCd8Pb4 cuboctahedra, edges with six equivalent PbCd12 cuboctahedra, edges with twelve CdCd8Pb4 cuboctahedra, faces with four equivalent PbCd12 cuboctahedra, and faces with sixteen CdCd8Pb4 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.22–3.46 Å. All Cd–Pb bond lengths are 3.34 Å. Pb is bonded to twelve Cd atoms to form PbCd12 cuboctahedra that share corners with six equivalent PbCd12 cuboctahedra, corners with twelve CdCd8Pb4 cuboctahedra, edges with eighteen CdCd8Pb4 cuboctahedra, faces with eight equivalent PbCd12 cuboctahedra, and faces with twelve CdCd8Pb4 cuboctahedra.