CuCrZrS4 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), and four equivalent S(1) atoms. Cr(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. Cu(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Zr(1), one Cr(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Zr(1), one Cr(1), and one Cu(1) atom.
CuCrZrS4 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 6-coordinate geometry to one S(2), one S(3), and four equivalent S(1) atoms. The Zr(1)-S(2) bond length is 2.62 Å. The Zr(1)-S(3) bond length is 2.54 Å. There are two shorter (2.65 Å) and two longer (2.67 Å) Zr(1)-S(1) bond lengths. Cr(1) is bonded in a distorted rectangular see-saw-like geometry to one S(2), one S(3), and two equivalent S(1) atoms. The Cr(1)-S(2) bond length is 2.23 Å. The Cr(1)-S(3) bond length is 2.20 Å. Both Cr(1)-S(1) bond lengths are 2.29 Å. Cu(1) is bonded in a tetrahedral geometry to one S(2), one S(3), and two equivalent S(1) atoms. The Cu(1)-S(2) bond length is 2.35 Å. The Cu(1)-S(3) bond length is 2.30 Å. Both Cu(1)-S(1) bond lengths are 2.27 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Zr(1), one Cr(1), and one Cu(1) atom. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Zr(1), one Cr(1), and one Cu(1) atom. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Zr(1), one Cr(1), and one Cu(1) atom.