Materials Data on AlCd3 by Materials Project

Abstract

Cd3Al is alpha La-derived 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 Al atoms to form CdAl4Cd8 cuboctahedra that share corners with twelve equivalent CdAl4Cd8 cuboctahedra, edges with eight equivalent AlCd12 cuboctahedra, edges with sixteen CdAl4Cd8 cuboctahedra, faces with four equivalent AlCd12 cuboctahedra, and faces with fourteen CdAl4Cd8 cuboctahedra. There are four shorter (3.10 Å) and four longer (3.13 Å) Cd–Cd bond lengths. All Cd–Al bond lengths are 3.13 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent Al atoms to form CdAl4Cd8 cuboctahedra that share corners with four equivalent CdAl4Cd8 cuboctahedra, corners with eight equivalent AlCd12 cuboctahedra, edges with twenty-four CdAl4Cd8 cuboctahedra, faces with six equivalent AlCd12 cuboctahedra, and faces with twelve CdAl4Cd8 cuboctahedra. All Cd–Al bond lengths are 3.10 Å. Al is bonded to twelve Cd atoms to form AlCd12 cuboctahedra that share corners with four equivalent AlCd12 cuboctahedra, corners with eight equivalent CdAl4Cd8 cuboctahedra, edges with eight equivalent AlCd12 cuboctahedra, edges with sixteen equivalent CdAl4Cd8 cuboctahedra, faces with four equivalent AlCd12 cuboctahedra, and faces with fourteen CdAl4Cd8 cuboctahedra.