Lu2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LuS6 octahedra that share corners with four equivalent Lu(2)S6 octahedra, corners with two equivalent Zn(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, edges with two equivalent Lu(2)S6 octahedra, and edges with two equivalent Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the second Lu site, Lu(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form LuS6 octahedra that share corners with four equivalent Lu(1)S6 octahedra, corners with four equivalent Lu(2)S6 octahedra, corners with four equivalent Zn(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, and  an edgeedge with one Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. Zn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with two equivalent Lu(1)S6 octahedra, corners with four equivalent Lu(2)S6 octahedra,  an edgeedge with one Lu(2)S6 octahedra, and edges with two equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Lu(1), two equivalent Lu(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Lu(2), two equivalent Lu(1), and one Zn(1) atom. In the third S site, S(3) is bonded to one Lu(2), two equivalent Lu(1), and one Zn(1) atom to form distorted corner-sharing SLu3Zn trigonal pyramids.
Lu2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form LuS6 octahedra that share corners with four equivalent Lu(2)S6 octahedra, corners with two equivalent Zn(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, edges with two equivalent Lu(2)S6 octahedra, and edges with two equivalent Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-55°. Both Lu(1)-S(1) bond lengths are 2.69 Å. Both Lu(1)-S(2) bond lengths are 2.66 Å. Both Lu(1)-S(3) bond lengths are 2.64 Å. In the second Lu site, Lu(2) is bonded to one S(2), one S(3), and four equivalent S(1) atoms to form LuS6 octahedra that share corners with four equivalent Lu(1)S6 octahedra, corners with four equivalent Lu(2)S6 octahedra, corners with four equivalent Zn(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, and  an edgeedge with one Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Lu(2)-S(2) bond length is 2.65 Å. The Lu(2)-S(3) bond length is 2.68 Å. There are two shorter (2.70 Å) and two longer (2.71 Å) Lu(2)-S(1) bond lengths. Zn(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form ZnS4 tetrahedra that share corners with two equivalent Lu(1)S6 octahedra, corners with four equivalent Lu(2)S6 octahedra,  an edgeedge with one Lu(2)S6 octahedra, and edges with two equivalent Lu(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. The Zn(1)-S(2) bond length is 2.37 Å. The Zn(1)-S(3) bond length is 2.27 Å. Both Zn(1)-S(1) bond lengths are 2.35 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Lu(1), two equivalent Lu(2), and one Zn(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Lu(2), two equivalent Lu(1), and one Zn(1) atom. In the third S site, S(3) is bonded to one Lu(2), two equivalent Lu(1), and one Zn(1) atom to form distorted corner-sharing SLu3Zn trigonal pyramids.