CuSeS crystallizes in the cubic P2_13 space group. Cu(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form CuSe3S3 octahedra that share corners with twelve equivalent Cu(1)Se3S3 octahedra, corners with three equivalent Se(1)Cu3S tetrahedra, and corners with three equivalent S(1)Cu3Se tetrahedra. The corner-sharing octahedral tilt angles range from 65-66°. Se(1) is bonded to three equivalent Cu(1) and one S(1) atom to form SeCu3S tetrahedra that share corners with three equivalent Cu(1)Se3S3 octahedra, corners with six equivalent Se(1)Cu3S tetrahedra, and corners with nine equivalent S(1)Cu3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. S(1) is bonded to three equivalent Cu(1) and one Se(1) atom to form SCu3Se tetrahedra that share corners with three equivalent Cu(1)Se3S3 octahedra, corners with six equivalent S(1)Cu3Se tetrahedra, and corners with nine equivalent Se(1)Cu3S tetrahedra. The corner-sharing octahedral tilt angles are 75°.
CuSeS crystallizes in the cubic P2_13 space group. Cu(1) is bonded to three equivalent Se(1) and three equivalent S(1) atoms to form CuSe3S3 octahedra that share corners with twelve equivalent Cu(1)Se3S3 octahedra, corners with three equivalent Se(1)Cu3S tetrahedra, and corners with three equivalent S(1)Cu3Se tetrahedra. The corner-sharing octahedral tilt angles range from 65-66°. All Cu(1)-Se(1) bond lengths are 2.56 Å. All Cu(1)-S(1) bond lengths are 2.49 Å. Se(1) is bonded to three equivalent Cu(1) and one S(1) atom to form SeCu3S tetrahedra that share corners with three equivalent Cu(1)Se3S3 octahedra, corners with six equivalent Se(1)Cu3S tetrahedra, and corners with nine equivalent S(1)Cu3Se tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Se(1)-S(1) bond length is 2.22 Å. S(1) is bonded to three equivalent Cu(1) and one Se(1) atom to form SCu3Se tetrahedra that share corners with three equivalent Cu(1)Se3S3 octahedra, corners with six equivalent S(1)Cu3Se tetrahedra, and corners with nine equivalent Se(1)Cu3S tetrahedra. The corner-sharing octahedral tilt angles are 75°.