Materials Data on CdPb3 by Materials Project

Abstract

CdPb3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd is bonded to twelve Pb atoms to form CdPb12 cuboctahedra that share corners with four equivalent CdPb12 cuboctahedra, edges with eight equivalent CdPb12 cuboctahedra, edges with sixteen equivalent PbCd4Pb8 cuboctahedra, faces with four equivalent CdPb12 cuboctahedra, and faces with eight equivalent PbCd4Pb8 cuboctahedra. There are four shorter (3.40 Å) and eight longer (3.55 Å) Cd–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Cd and eight Pb atoms to form distorted PbCd4Pb8 cuboctahedra that share corners with twelve equivalent PbCd4Pb8 cuboctahedra, edges with eight equivalent CdPb12 cuboctahedra, edges with eight equivalent PbCd4Pb8 cuboctahedra, faces with four equivalent CdPb12 cuboctahedra, and faces with ten equivalent PbCd4Pb8 cuboctahedra. There are four shorter (3.40 Å) and four longer (3.55 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a square co-planar geometry to four equivalent Cd and eight equivalent Pb atoms.