CuCrZrS4 crystallizes in the monoclinic P2/m space group. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with eight equivalent Cu(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 45°. Cu(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CuS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Zr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SZrCr2Cu2 square pyramids.
CuCrZrS4 crystallizes in the monoclinic P2/m space group. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with eight equivalent Cu(1)S6 octahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. Both Zr(1)-S(2) bond lengths are 2.57 Å. All Zr(1)-S(1) bond lengths are 2.56 Å. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with four equivalent Cu(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and faces with two equivalent Cu(1)S6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Cr(1)-S(1) bond lengths are 2.44 Å. All Cr(1)-S(2) bond lengths are 2.45 Å. Cu(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CuS6 octahedra that share corners with four equivalent Cr(1)S6 octahedra, corners with eight equivalent Zr(1)S6 octahedra, edges with two equivalent Cu(1)S6 octahedra, and faces with two equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. Both Cu(1)-S(1) bond lengths are 2.35 Å. All Cu(1)-S(2) bond lengths are 2.59 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SZrCr2Cu2 square pyramids.