Ni9BiTeS8 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Bi(1) and four equivalent S(1) atoms to form distorted corner-sharing NiBi2S4 octahedra. The corner-sharing octahedra are not tilted. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Te(1), two equivalent S(1), and two equivalent S(2) atoms. Bi(1) is bonded to two equivalent Ni(1) and four equivalent S(2) atoms to form corner-sharing BiNi2S4 octahedra. The corner-sharing octahedra are not tilted. Te(1) is bonded in a body-centered cubic geometry to eight equivalent Ni(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ni(1) and four equivalent Ni(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Ni(2) and one Bi(1) atom.
Ni9BiTeS8 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Bi(1) and four equivalent S(1) atoms to form distorted corner-sharing NiBi2S4 octahedra. The corner-sharing octahedra are not tilted. Both Ni(1)-Bi(1) bond lengths are 2.68 Å. All Ni(1)-S(1) bond lengths are 2.31 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Te(1), two equivalent S(1), and two equivalent S(2) atoms. The Ni(2)-Te(1) bond length is 2.70 Å. Both Ni(2)-S(1) bond lengths are 2.32 Å. Both Ni(2)-S(2) bond lengths are 2.24 Å. Bi(1) is bonded to two equivalent Ni(1) and four equivalent S(2) atoms to form corner-sharing BiNi2S4 octahedra. The corner-sharing octahedra are not tilted. All Bi(1)-S(2) bond lengths are 2.81 Å. Te(1) is bonded in a body-centered cubic geometry to eight equivalent Ni(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Ni(1) and four equivalent Ni(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to four equivalent Ni(2) and one Bi(1) atom.