Y2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form YS6 octahedra that share corners with four equivalent Y(2)S6 octahedra, corners with two equivalent Zn(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, edges with two equivalent Y(2)S6 octahedra, and edges with two equivalent Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the second Y site, Y(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form YS6 octahedra that share corners with four equivalent Y(1)S6 octahedra, corners with four equivalent Y(2)S6 octahedra, corners with four equivalent Zn(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, and  an edgeedge with one Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. Zn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with two equivalent Y(1)S6 octahedra, corners with four equivalent Y(2)S6 octahedra,  an edgeedge with one Y(2)S6 octahedra, and edges with two equivalent Y(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Y(2), two equivalent Y(1), and one Zn(1) atom to form distorted corner-sharing SY3Zn trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Y(2), two equivalent Y(1), and one Zn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Y(1), two equivalent Y(2), and one Zn(1) atom.
Y2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form YS6 octahedra that share corners with four equivalent Y(2)S6 octahedra, corners with two equivalent Zn(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, edges with two equivalent Y(2)S6 octahedra, and edges with two equivalent Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-56°. Both Y(1)-S(1) bond lengths are 2.72 Å. Both Y(1)-S(2) bond lengths are 2.72 Å. Both Y(1)-S(3) bond lengths are 2.75 Å. In the second Y site, Y(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form YS6 octahedra that share corners with four equivalent Y(1)S6 octahedra, corners with four equivalent Y(2)S6 octahedra, corners with four equivalent Zn(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, and  an edgeedge with one Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-56°. The Y(2)-S(1) bond length is 2.76 Å. The Y(2)-S(2) bond length is 2.72 Å. There are two shorter (2.76 Å) and two longer (2.78 Å) Y(2)-S(3) bond lengths. Zn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with two equivalent Y(1)S6 octahedra, corners with four equivalent Y(2)S6 octahedra,  an edgeedge with one Y(2)S6 octahedra, and edges with two equivalent Y(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-61°. The Zn(1)-S(1) bond length is 2.28 Å. The Zn(1)-S(2) bond length is 2.38 Å. Both Zn(1)-S(3) bond lengths are 2.36 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Y(2), two equivalent Y(1), and one Zn(1) atom to form distorted corner-sharing SY3Zn trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Y(2), two equivalent Y(1), and one Zn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Y(1), two equivalent Y(2), and one Zn(1) atom.