Cr8Co3NiS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(3) and three equivalent S(8) atoms to form CrS6 octahedra that share corners with three equivalent Co(3)S4 tetrahedra, corners with three equivalent Ni(1)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. In the second Cr site, Cr(2) is bonded to three equivalent S(4) and three equivalent S(7) atoms to form CrS6 octahedra that share corners with three equivalent Co(1)S4 tetrahedra, corners with three equivalent Co(2)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. In the third Cr site, Cr(3) is bonded to one S(1), one S(5), two equivalent S(3), and two equivalent S(7) atoms to form CrS6 octahedra that share  a cornercorner with one Co(1)S4 tetrahedra,  a cornercorner with one Co(3)S4 tetrahedra, corners with two equivalent Co(2)S4 tetrahedra, corners with two equivalent Ni(1)S4 tetrahedra,  an edgeedge with one Cr(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(3)S6 octahedra. In the fourth Cr site, Cr(4) is bonded to one S(2), one S(6), two equivalent S(4), and two equivalent S(8) atoms to form CrS6 octahedra that share  a cornercorner with one Co(2)S4 tetrahedra,  a cornercorner with one Ni(1)S4 tetrahedra, corners with two equivalent Co(1)S4 tetrahedra, corners with two equivalent Co(3)S4 tetrahedra,  an edgeedge with one Cr(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(4)S6 octahedra. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one S(1) and three equivalent S(4) atoms to form CoS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the second Co site, Co(2) is bonded to one S(6) and three equivalent S(7) atoms to form CoS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the third Co site, Co(3) is bonded to one S(5) and three equivalent S(8) atoms to form CoS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Ni(1) is bonded to one S(2) and three equivalent S(3) atoms to form NiS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(3) and one Co(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(4) and one Ni(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(3), and one Ni(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(4), and one Co(1) atom. In the fifth S site, S(5) is bonded in a distorted trigonal pyramidal geometry to three equivalent Cr(3) and one Co(3) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(4) and one Co(2) atom. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(3), and one Co(2) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(4), and one Co(3) atom.
Cr8Co3NiS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to three equivalent S(3) and three equivalent S(8) atoms to form CrS6 octahedra that share corners with three equivalent Co(3)S4 tetrahedra, corners with three equivalent Ni(1)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. All Cr(1)-S(3) bond lengths are 2.38 Å. All Cr(1)-S(8) bond lengths are 2.42 Å. In the second Cr site, Cr(2) is bonded to three equivalent S(4) and three equivalent S(7) atoms to form CrS6 octahedra that share corners with three equivalent Co(1)S4 tetrahedra, corners with three equivalent Co(2)S4 tetrahedra, edges with three equivalent Cr(3)S6 octahedra, and edges with three equivalent Cr(4)S6 octahedra. All Cr(2)-S(4) bond lengths are 2.39 Å. All Cr(2)-S(7) bond lengths are 2.40 Å. In the third Cr site, Cr(3) is bonded to one S(1), one S(5), two equivalent S(3), and two equivalent S(7) atoms to form CrS6 octahedra that share  a cornercorner with one Co(1)S4 tetrahedra,  a cornercorner with one Co(3)S4 tetrahedra, corners with two equivalent Co(2)S4 tetrahedra, corners with two equivalent Ni(1)S4 tetrahedra,  an edgeedge with one Cr(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(3)S6 octahedra. The Cr(3)-S(1) bond length is 2.38 Å. The Cr(3)-S(5) bond length is 2.39 Å. Both Cr(3)-S(3) bond lengths are 2.37 Å. Both Cr(3)-S(7) bond lengths are 2.40 Å. In the fourth Cr site, Cr(4) is bonded to one S(2), one S(6), two equivalent S(4), and two equivalent S(8) atoms to form CrS6 octahedra that share  a cornercorner with one Co(2)S4 tetrahedra,  a cornercorner with one Ni(1)S4 tetrahedra, corners with two equivalent Co(1)S4 tetrahedra, corners with two equivalent Co(3)S4 tetrahedra,  an edgeedge with one Cr(1)S6 octahedra,  an edgeedge with one Cr(2)S6 octahedra, and edges with four equivalent Cr(4)S6 octahedra. The Cr(4)-S(2) bond length is 2.38 Å. The Cr(4)-S(6) bond length is 2.39 Å. Both Cr(4)-S(4) bond lengths are 2.38 Å. Both Cr(4)-S(8) bond lengths are 2.39 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to one S(1) and three equivalent S(4) atoms to form CoS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. The Co(1)-S(1) bond length is 2.22 Å. All Co(1)-S(4) bond lengths are 2.21 Å. In the second Co site, Co(2) is bonded to one S(6) and three equivalent S(7) atoms to form CoS4 tetrahedra that share corners with three equivalent Cr(2)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. The Co(2)-S(6) bond length is 2.22 Å. All Co(2)-S(7) bond lengths are 2.21 Å. In the third Co site, Co(3) is bonded to one S(5) and three equivalent S(8) atoms to form CoS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(3)S6 octahedra, and corners with six equivalent Cr(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. The Co(3)-S(5) bond length is 2.21 Å. All Co(3)-S(8) bond lengths are 2.19 Å. Ni(1) is bonded to one S(2) and three equivalent S(3) atoms to form NiS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(4)S6 octahedra, and corners with six equivalent Cr(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. The Ni(1)-S(2) bond length is 2.21 Å. All Ni(1)-S(3) bond lengths are 2.20 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(3) and one Co(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(4) and one Ni(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(3), and one Ni(1) atom. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(4), and one Co(1) atom. In the fifth S site, S(5) is bonded in a distorted trigonal pyramidal geometry to three equivalent Cr(3) and one Co(3) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr(4) and one Co(2) atom. In the seventh S site, S(7) is bonded in a distorted rectangular see-saw-like geometry to one Cr(2), two equivalent Cr(3), and one Co(2) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Cr(1), two equivalent Cr(4), and one Co(3) atom.