Ta9(NiS3)2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent Ni(1), one S(2), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing TaNi2S3 trigonal bipyramids. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1), one S(1), and two equivalent S(2) atoms. Ni(1) is bonded in a 9-coordinate geometry to three equivalent Ta(2) and six equivalent Ta(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Ta(2) and four equivalent Ta(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta(1) and two equivalent Ta(2) atoms.
Ta9(NiS3)2 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent Ni(1), one S(2), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing TaNi2S3 trigonal bipyramids. Both Ta(1)-Ni(1) bond lengths are 2.49 Å. The Ta(1)-S(2) bond length is 2.39 Å. Both Ta(1)-S(1) bond lengths are 2.52 Å. In the second Ta site, Ta(2) is bonded in a 3-coordinate geometry to two equivalent Ni(1), one S(1), and two equivalent S(2) atoms. Both Ta(2)-Ni(1) bond lengths are 2.97 Å. The Ta(2)-S(1) bond length is 2.54 Å. Both Ta(2)-S(2) bond lengths are 2.51 Å. Ni(1) is bonded in a 9-coordinate geometry to three equivalent Ta(2) and six equivalent Ta(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Ta(2) and four equivalent Ta(1) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ta(1) and two equivalent Ta(2) atoms.