CuCrZrS4 is Spinel-derived structured and crystallizes in the orthorhombic I2_12_12_1 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 six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Zr(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. 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 in a rectangular see-saw-like geometry to one Zr(1), two equivalent Cr(1), and one Cu(1) atom.
CuCrZrS4 is Spinel-derived structured and crystallizes in the orthorhombic I2_12_12_1 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 six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Both Zr(1)-S(2) bond lengths are 2.57 Å. There are two shorter (2.53 Å) and two longer (2.61 Å) Zr(1)-S(1) bond lengths. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form CrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. 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 two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Zr(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 52-63°. Both Cu(1)-S(1) bond lengths are 2.29 Å. Both Cu(1)-S(2) bond lengths are 2.30 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 in a rectangular see-saw-like geometry to one Zr(1), two equivalent Cr(1), and one Cu(1) atom.