Ta6S crystallizes in the monoclinic C2/c space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the second Ta site, Ta(2) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. In the third Ta site, Ta(3) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the fourth Ta site, Ta(4) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. In the fifth Ta site, Ta(5) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. In the sixth Ta site, Ta(6) 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 corner and face-sharing TaTa12 cuboctahedra. S(1) is bonded in a 7-coordinate geometry to one Ta(1), one Ta(3), one Ta(5), two equivalent Ta(2), and two equivalent Ta(4) atoms.
Ta6S crystallizes in the monoclinic C2/c space group. There are six inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. There is one shorter (2.97 Å) and one longer (3.00 Å) Ta(1)-Ta(6) bond length. The Ta(1)-S(1) bond length is 2.54 Å. In the second Ta site, Ta(2) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. There is one shorter (2.89 Å) and one longer (2.90 Å) Ta(2)-Ta(6) bond length. There is one shorter (2.45 Å) and one longer (2.56 Å) Ta(2)-S(1) bond length. In the third Ta site, Ta(3) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. There is one shorter (3.00 Å) and one longer (3.01 Å) Ta(3)-Ta(6) bond length. The Ta(3)-S(1) bond length is 2.50 Å. In the fourth Ta site, Ta(4) is bonded in a water-like geometry to two equivalent Ta(6) and two equivalent S(1) atoms. There is one shorter (2.80 Å) and one longer (2.83 Å) Ta(4)-Ta(6) bond length. There is one shorter (2.47 Å) and one longer (2.48 Å) Ta(4)-S(1) bond length. In the fifth Ta site, Ta(5) is bonded in a single-bond geometry to two equivalent Ta(6) and one S(1) atom. There is one shorter (2.97 Å) and one longer (2.99 Å) Ta(5)-Ta(6) bond length. The Ta(5)-S(1) bond length is 2.48 Å. In the sixth Ta site, Ta(6) 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 corner and face-sharing TaTa12 cuboctahedra. Both Ta(6)-Ta(6) bond lengths are 2.64 Å. S(1) is bonded in a 7-coordinate geometry to one Ta(1), one Ta(3), one Ta(5), two equivalent Ta(2), and two equivalent Ta(4) atoms.