Nb7S8 crystallizes in the trigonal P3m1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the second Nb site, Nb(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. In the third Nb site, Nb(3) is bonded to three equivalent S(3) and three equivalent S(4) atoms to form a mixture of corner and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the second S site, S(2) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to one Nb(3), two equivalent Nb(1), and two equivalent Nb(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Nb(3), two equivalent Nb(1), and two equivalent Nb(2) atoms.
Nb7S8 crystallizes in the trigonal P3m1 space group. There are three inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. The Nb(1)-S(1) bond length is 2.49 Å. The Nb(1)-S(2) bond length is 2.60 Å. Both Nb(1)-S(3) bond lengths are 2.64 Å. Both Nb(1)-S(4) bond lengths are 2.52 Å. In the second Nb site, Nb(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form a mixture of corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. The Nb(2)-S(1) bond length is 2.59 Å. The Nb(2)-S(2) bond length is 2.50 Å. Both Nb(2)-S(3) bond lengths are 2.48 Å. Both Nb(2)-S(4) bond lengths are 2.60 Å. In the third Nb site, Nb(3) is bonded to three equivalent S(3) and three equivalent S(4) atoms to form a mixture of corner and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles range from 39-50°. All Nb(3)-S(3) bond lengths are 2.49 Å. All Nb(3)-S(4) bond lengths are 2.54 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the second S site, S(2) is bonded to three equivalent Nb(1) and three equivalent Nb(2) atoms to form distorted corner-sharing SNb6 pentagonal pyramids. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to one Nb(3), two equivalent Nb(1), and two equivalent Nb(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Nb(3), two equivalent Nb(1), and two equivalent Nb(2) atoms.