ZrCuInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma 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 In(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 In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. 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 Cu(1), and one In(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Cu(1), and two equivalent In(1) atoms.
ZrCuInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma 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 In(1)S6 octahedra. Both Zr(1)-S(2) bond lengths are 2.61 Å. All Zr(1)-S(1) bond lengths are 2.58 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 In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. Both Cu(1)-S(1) bond lengths are 2.33 Å. Both Cu(1)-S(2) bond lengths are 2.33 Å. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. Both In(1)-S(1) bond lengths are 2.74 Å. All In(1)-S(2) bond lengths are 2.61 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 Cu(1), and one In(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Cu(1), and two equivalent In(1) atoms.