LiCd3 crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent Cd(2) atoms. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to six equivalent Cd(1) and six equivalent Cd(2) atoms to form CdCd12 cuboctahedra that share corners with six equivalent Cd(1)Cd12 cuboctahedra, corners with twelve equivalent Cd(2)Li3Cd3 cuboctahedra, edges with six equivalent Cd(1)Cd12 cuboctahedra, edges with twelve equivalent Cd(2)Li3Cd3 cuboctahedra, and faces with six equivalent Cd(1)Cd12 cuboctahedra. In the second Cd site, Cd(2) is bonded to three equivalent Li(1) and three equivalent Cd(1) atoms to form distorted CdLi3Cd3 cuboctahedra that share corners with six equivalent Cd(1)Cd12 cuboctahedra, corners with twelve equivalent Cd(2)Li3Cd3 cuboctahedra, edges with six equivalent Cd(1)Cd12 cuboctahedra, edges with six equivalent Cd(2)Li3Cd3 cuboctahedra, and faces with two equivalent Cd(2)Li3Cd3 cuboctahedra.
LiCd3 crystallizes in the hexagonal P-6m2 space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent Cd(2) atoms. All Li(1)-Cd(2) bond lengths are 2.89 Å. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to six equivalent Cd(1) and six equivalent Cd(2) atoms to form CdCd12 cuboctahedra that share corners with six equivalent Cd(1)Cd12 cuboctahedra, corners with twelve equivalent Cd(2)Li3Cd3 cuboctahedra, edges with six equivalent Cd(1)Cd12 cuboctahedra, edges with twelve equivalent Cd(2)Li3Cd3 cuboctahedra, and faces with six equivalent Cd(1)Cd12 cuboctahedra. All Cd(1)-Cd(1) bond lengths are 3.10 Å. All Cd(1)-Cd(2) bond lengths are 3.14 Å. In the second Cd site, Cd(2) is bonded to three equivalent Li(1) and three equivalent Cd(1) atoms to form distorted CdLi3Cd3 cuboctahedra that share corners with six equivalent Cd(1)Cd12 cuboctahedra, corners with twelve equivalent Cd(2)Li3Cd3 cuboctahedra, edges with six equivalent Cd(1)Cd12 cuboctahedra, edges with six equivalent Cd(2)Li3Cd3 cuboctahedra, and faces with two equivalent Cd(2)Li3Cd3 cuboctahedra.