CuCrZrS4 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 6-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. Cr(1) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form edge-sharing CrS6 octahedra. Cu(1) is bonded in a 5-coordinate geometry to two equivalent S(4) and three equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Zr(1) and three equivalent Cu(1) atoms to form distorted SZr2Cu3 square pyramids that share corners with two equivalent S(4)ZrCr2Cu2 square pyramids, edges with three equivalent S(4)ZrCr2Cu2 square pyramids, and edges with four equivalent S(1)Zr2Cu3 square pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Zr(1) and three equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Zr(1) and one Cr(1) atom. In the fourth S site, S(4) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form SZrCr2Cu2 square pyramids that share corners with two equivalent S(1)Zr2Cu3 square pyramids, edges with two equivalent S(4)ZrCr2Cu2 square pyramids, and edges with three equivalent S(1)Zr2Cu3 square pyramids.
CuCrZrS4 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 6-coordinate geometry to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. The Zr(1)-S(2) bond length is 3.09 Å. The Zr(1)-S(4) bond length is 2.51 Å. Both Zr(1)-S(1) bond lengths are 2.59 Å. Both Zr(1)-S(3) bond lengths are 2.49 Å. Cr(1) is bonded to one S(3), two equivalent S(4), and three equivalent S(2) atoms to form edge-sharing CrS6 octahedra. The Cr(1)-S(3) bond length is 2.48 Å. Both Cr(1)-S(4) bond lengths are 2.48 Å. There are two shorter (2.40 Å) and one longer (2.45 Å) Cr(1)-S(2) bond length. Cu(1) is bonded in a 5-coordinate geometry to two equivalent S(4) and three equivalent S(1) atoms. Both Cu(1)-S(4) bond lengths are 2.47 Å. There is one shorter (2.27 Å) and two longer (2.60 Å) Cu(1)-S(1) bond lengths. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Zr(1) and three equivalent Cu(1) atoms to form distorted SZr2Cu3 square pyramids that share corners with two equivalent S(4)ZrCr2Cu2 square pyramids, edges with three equivalent S(4)ZrCr2Cu2 square pyramids, and edges with four equivalent S(1)Zr2Cu3 square pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Zr(1) and three equivalent Cr(1) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Zr(1) and one Cr(1) atom. In the fourth S site, S(4) is bonded to one Zr(1), two equivalent Cr(1), and two equivalent Cu(1) atoms to form SZrCr2Cu2 square pyramids that share corners with two equivalent S(1)Zr2Cu3 square pyramids, edges with two equivalent S(4)ZrCr2Cu2 square pyramids, and edges with three equivalent S(1)Zr2Cu3 square pyramids.