Ta6S crystallizes in the triclinic P-1 space group. There are seven inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. In the second Ta site, Ta(2) is bonded in a water-like geometry to one Ta(3), one Ta(7), and two equivalent S(1) atoms. In the third Ta site, Ta(3) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(4), two equivalent Ta(5), two equivalent Ta(6), and two equivalent Ta(7) atoms to form a mixture of face and corner-sharing TaTa12 cuboctahedra. In the fourth Ta site, Ta(4) is bonded in a single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. In the fifth Ta site, Ta(5) is bonded in a water-like geometry to one Ta(3), one Ta(7), and two equivalent S(1) atoms. In the sixth Ta site, Ta(6) is bonded in a single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. In the seventh Ta site, Ta(7) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), two equivalent Ta(4), two equivalent Ta(5), and two equivalent Ta(6) atoms to form a mixture of face and corner-sharing TaTa12 cuboctahedra. S(1) is bonded in a 7-coordinate geometry to one Ta(1), one Ta(4), one Ta(6), two equivalent Ta(2), and two equivalent Ta(5) atoms.
Ta6S crystallizes in the triclinic P-1 space group. There are seven inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. The Ta(1)-Ta(3) bond length is 2.98 Å. The Ta(1)-Ta(7) bond length is 2.98 Å. The Ta(1)-S(1) bond length is 2.58 Å. In the second Ta site, Ta(2) is bonded in a water-like geometry to one Ta(3), one Ta(7), and two equivalent S(1) atoms. The Ta(2)-Ta(3) bond length is 2.86 Å. The Ta(2)-Ta(7) bond length is 2.78 Å. There is one shorter (2.46 Å) and one longer (2.47 Å) Ta(2)-S(1) bond length. In the third Ta site, Ta(3) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(4), two equivalent Ta(5), two equivalent Ta(6), and two equivalent Ta(7) atoms to form a mixture of face and corner-sharing TaTa12 cuboctahedra. Both Ta(3)-Ta(4) bond lengths are 3.02 Å. Both Ta(3)-Ta(5) bond lengths are 2.85 Å. Both Ta(3)-Ta(6) bond lengths are 3.01 Å. Both Ta(3)-Ta(7) bond lengths are 2.62 Å. In the fourth Ta site, Ta(4) is bonded in a single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. The Ta(4)-Ta(7) bond length is 3.02 Å. The Ta(4)-S(1) bond length is 2.49 Å. In the fifth Ta site, Ta(5) is bonded in a water-like geometry to one Ta(3), one Ta(7), and two equivalent S(1) atoms. The Ta(5)-Ta(7) bond length is 2.91 Å. There is one shorter (2.44 Å) and one longer (2.53 Å) Ta(5)-S(1) bond length. In the sixth Ta site, Ta(6) is bonded in a single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. The Ta(6)-Ta(7) bond length is 2.98 Å. The Ta(6)-S(1) bond length is 2.49 Å. In the seventh Ta site, Ta(7) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), two equivalent Ta(4), two equivalent Ta(5), and two equivalent Ta(6) atoms to form a mixture of face and corner-sharing TaTa12 cuboctahedra. S(1) is bonded in a 7-coordinate geometry to one Ta(1), one Ta(4), one Ta(6), two equivalent Ta(2), and two equivalent Ta(5) atoms.