Cd3As is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Cd(1), four equivalent Cd(2), and four equivalent As(1) atoms to form distorted CdCd8As4 cuboctahedra that share corners with twelve equivalent Cd(1)Cd8As4 cuboctahedra, edges with eight equivalent Cd(1)Cd8As4 cuboctahedra, edges with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with eight equivalent As(1)Cd12 cuboctahedra, faces with four equivalent Cd(2)Cd8As4 cuboctahedra, faces with four equivalent As(1)Cd12 cuboctahedra, and faces with ten equivalent Cd(1)Cd8As4 cuboctahedra. In the second Cd site, Cd(2) is bonded to eight equivalent Cd(1) and four equivalent As(1) atoms to form CdCd8As4 cuboctahedra that share corners with four equivalent Cd(2)Cd8As4 cuboctahedra, corners with eight equivalent As(1)Cd12 cuboctahedra, edges with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with sixteen equivalent Cd(1)Cd8As4 cuboctahedra, faces with four equivalent Cd(2)Cd8As4 cuboctahedra, faces with six equivalent As(1)Cd12 cuboctahedra, and faces with eight equivalent Cd(1)Cd8As4 cuboctahedra. As(1) is bonded to four equivalent Cd(2) and eight equivalent Cd(1) atoms to form AsCd12 cuboctahedra that share corners with four equivalent As(1)Cd12 cuboctahedra, corners with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with eight equivalent As(1)Cd12 cuboctahedra, edges with sixteen equivalent Cd(1)Cd8As4 cuboctahedra, faces with four equivalent As(1)Cd12 cuboctahedra, faces with six equivalent Cd(2)Cd8As4 cuboctahedra, and faces with eight equivalent Cd(1)Cd8As4 cuboctahedra.
Cd3As is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to four equivalent Cd(1), four equivalent Cd(2), and four equivalent As(1) atoms to form distorted CdCd8As4 cuboctahedra that share corners with twelve equivalent Cd(1)Cd8As4 cuboctahedra, edges with eight equivalent Cd(1)Cd8As4 cuboctahedra, edges with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with eight equivalent As(1)Cd12 cuboctahedra, faces with four equivalent Cd(2)Cd8As4 cuboctahedra, faces with four equivalent As(1)Cd12 cuboctahedra, and faces with ten equivalent Cd(1)Cd8As4 cuboctahedra. All Cd(1)-Cd(1) bond lengths are 3.20 Å. All Cd(1)-Cd(2) bond lengths are 3.14 Å. All Cd(1)-As(1) bond lengths are 3.14 Å. In the second Cd site, Cd(2) is bonded to eight equivalent Cd(1) and four equivalent As(1) atoms to form CdCd8As4 cuboctahedra that share corners with four equivalent Cd(2)Cd8As4 cuboctahedra, corners with eight equivalent As(1)Cd12 cuboctahedra, edges with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with sixteen equivalent Cd(1)Cd8As4 cuboctahedra, faces with four equivalent Cd(2)Cd8As4 cuboctahedra, faces with six equivalent As(1)Cd12 cuboctahedra, and faces with eight equivalent Cd(1)Cd8As4 cuboctahedra. All Cd(2)-As(1) bond lengths are 3.20 Å. As(1) is bonded to four equivalent Cd(2) and eight equivalent Cd(1) atoms to form AsCd12 cuboctahedra that share corners with four equivalent As(1)Cd12 cuboctahedra, corners with eight equivalent Cd(2)Cd8As4 cuboctahedra, edges with eight equivalent As(1)Cd12 cuboctahedra, edges with sixteen equivalent Cd(1)Cd8As4 cuboctahedra, faces with four equivalent As(1)Cd12 cuboctahedra, faces with six equivalent Cd(2)Cd8As4 cuboctahedra, and faces with eight equivalent Cd(1)Cd8As4 cuboctahedra.