In6S7 crystallizes in the monoclinic P2_1/m space group. There are six inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(4) atoms. In the second In site, In(2) is bonded in a 3-coordinate geometry to one S(5) and two equivalent S(1) atoms. In the third In site, In(3) is bonded to one S(4), two equivalent S(6), and three equivalent S(7) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth In site, In(4) is bonded to one S(6), two equivalent S(7), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth In site, In(5) is bonded to one S(1), two equivalent S(5), and three equivalent S(3) atoms to form edge-sharing InS6 octahedra. In the sixth In site, In(6) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one In(5), two equivalent In(2), and two equivalent In(6) atoms to form a mixture of distorted corner and edge-sharing SIn5 square pyramids. In the second S site, S(2) is bonded to two equivalent In(6) and three equivalent In(4) atoms to form a mixture of distorted corner and edge-sharing SIn5 trigonal bipyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one In(1) and three equivalent In(5) atoms. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one In(3) and two equivalent In(1) atoms. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one In(2) and two equivalent In(5) atoms. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one In(4) and two equivalent In(3) atoms. In the seventh S site, S(7) is bonded to two equivalent In(4) and three equivalent In(3) atoms to form a mixture of corner and edge-sharing SIn5 square pyramids.
In6S7 crystallizes in the monoclinic P2_1/m space group. There are six inequivalent In sites. In the first In site, In(1) is bonded in a 3-coordinate geometry to one S(3) and two equivalent S(4) atoms. The In(1)-S(3) bond length is 2.62 Å. Both In(1)-S(4) bond lengths are 2.55 Å. In the second In site, In(2) is bonded in a 3-coordinate geometry to one S(5) and two equivalent S(1) atoms. The In(2)-S(5) bond length is 2.54 Å. Both In(2)-S(1) bond lengths are 2.59 Å. In the third In site, In(3) is bonded to one S(4), two equivalent S(6), and three equivalent S(7) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. The In(3)-S(4) bond length is 2.61 Å. Both In(3)-S(6) bond lengths are 2.57 Å. There is one shorter (2.64 Å) and two longer (2.79 Å) In(3)-S(7) bond lengths. In the fourth In site, In(4) is bonded to one S(6), two equivalent S(7), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. The In(4)-S(6) bond length is 2.54 Å. Both In(4)-S(7) bond lengths are 2.80 Å. There is one shorter (2.53 Å) and two longer (2.63 Å) In(4)-S(2) bond lengths. In the fifth In site, In(5) is bonded to one S(1), two equivalent S(5), and three equivalent S(3) atoms to form edge-sharing InS6 octahedra. The In(5)-S(1) bond length is 2.63 Å. Both In(5)-S(5) bond lengths are 2.64 Å. There is one shorter (2.65 Å) and two longer (2.69 Å) In(5)-S(3) bond lengths. In the sixth In site, In(6) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. Both In(6)-S(1) bond lengths are 3.09 Å. Both In(6)-S(2) bond lengths are 3.06 Å. There are seven inequivalent S sites. In the first S site, S(1) is bonded to one In(5), two equivalent In(2), and two equivalent In(6) atoms to form a mixture of distorted corner and edge-sharing SIn5 square pyramids. In the second S site, S(2) is bonded to two equivalent In(6) and three equivalent In(4) atoms to form a mixture of distorted corner and edge-sharing SIn5 trigonal bipyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one In(1) and three equivalent In(5) atoms. In the fourth S site, S(4) is bonded in a trigonal non-coplanar geometry to one In(3) and two equivalent In(1) atoms. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one In(2) and two equivalent In(5) atoms. In the sixth S site, S(6) is bonded in a distorted T-shaped geometry to one In(4) and two equivalent In(3) atoms. In the seventh S site, S(7) is bonded to two equivalent In(4) and three equivalent In(3) atoms to form a mixture of corner and edge-sharing SIn5 square pyramids.