In6Se7 crystallizes in the monoclinic P2_1 space group. There are six inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(3) atoms. In the second In site, In(2) is bonded to one Se(5), two equivalent Se(7), and three equivalent Se(3) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the third In site, In(3) is bonded to one Se(1), two equivalent Se(5), and three equivalent Se(7) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the fourth In site, In(4) is bonded to one Se(2), two equivalent Se(6), and three equivalent Se(4) atoms to form edge-sharing InSe6 octahedra. In the fifth In site, In(5) is bonded in a 3-coordinate geometry to one Se(6) and two equivalent Se(2) atoms. In the sixth In site, In(6) is bonded in a 3-coordinate geometry to one Se(4) and two equivalent Se(1) atoms. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one In(3) and two equivalent In(6) atoms. In the second Se site, Se(2) is bonded to one In(4), two equivalent In(1), and two equivalent In(5) atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the third Se site, Se(3) is bonded to two equivalent In(1) and three equivalent In(2) atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded in a rectangular see-saw-like geometry to one In(6) and three equivalent In(4) atoms. In the fifth Se site, Se(5) is bonded in a distorted T-shaped geometry to one In(2) and two equivalent In(3) atoms. In the sixth Se site, Se(6) is bonded in a distorted T-shaped geometry to one In(5) and two equivalent In(4) atoms. In the seventh Se site, Se(7) is bonded to two equivalent In(2) and three equivalent In(3) atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids.
In6Se7 crystallizes in the monoclinic P2_1 space group. There are six inequivalent In sites. In the first In site, In(1) is bonded in a 4-coordinate geometry to two equivalent Se(2) and two equivalent Se(3) atoms. There is one shorter (3.21 Å) and one longer (3.26 Å) In(1)-Se(2) bond length. There is one shorter (3.19 Å) and one longer (3.21 Å) In(1)-Se(3) bond length. In the second In site, In(2) is bonded to one Se(5), two equivalent Se(7), and three equivalent Se(3) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. The In(2)-Se(5) bond length is 2.70 Å. There is one shorter (2.93 Å) and one longer (2.97 Å) In(2)-Se(7) bond length. There are a spread of In(2)-Se(3) bond distances ranging from 2.70-2.80 Å. In the third In site, In(3) is bonded to one Se(1), two equivalent Se(5), and three equivalent Se(7) atoms to form a mixture of edge and corner-sharing InSe6 octahedra. The corner-sharing octahedral tilt angles range from 2-3°. The In(3)-Se(1) bond length is 2.79 Å. There is one shorter (2.72 Å) and one longer (2.73 Å) In(3)-Se(5) bond length. There are a spread of In(3)-Se(7) bond distances ranging from 2.74-3.01 Å. In the fourth In site, In(4) is bonded to one Se(2), two equivalent Se(6), and three equivalent Se(4) atoms to form edge-sharing InSe6 octahedra. The In(4)-Se(2) bond length is 2.77 Å. There is one shorter (2.79 Å) and one longer (2.80 Å) In(4)-Se(6) bond length. There are a spread of In(4)-Se(4) bond distances ranging from 2.80-2.86 Å. In the fifth In site, In(5) is bonded in a 3-coordinate geometry to one Se(6) and two equivalent Se(2) atoms. The In(5)-Se(6) bond length is 2.68 Å. There is one shorter (2.74 Å) and one longer (2.75 Å) In(5)-Se(2) bond length. In the sixth In site, In(6) is bonded in a 3-coordinate geometry to one Se(4) and two equivalent Se(1) atoms. The In(6)-Se(4) bond length is 2.78 Å. There is one shorter (2.71 Å) and one longer (2.72 Å) In(6)-Se(1) bond length. There are seven inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one In(3) and two equivalent In(6) atoms. In the second Se site, Se(2) is bonded to one In(4), two equivalent In(1), and two equivalent In(5) atoms to form a mixture of distorted edge and corner-sharing SeIn5 square pyramids. In the third Se site, Se(3) is bonded to two equivalent In(1) and three equivalent In(2) atoms to form a mixture of distorted edge and corner-sharing SeIn5 trigonal bipyramids. In the fourth Se site, Se(4) is bonded in a rectangular see-saw-like geometry to one In(6) and three equivalent In(4) atoms. In the fifth Se site, Se(5) is bonded in a distorted T-shaped geometry to one In(2) and two equivalent In(3) atoms. In the sixth Se site, Se(6) is bonded in a distorted T-shaped geometry to one In(5) and two equivalent In(4) atoms. In the seventh Se site, Se(7) is bonded to two equivalent In(2) and three equivalent In(3) atoms to form a mixture of edge and corner-sharing SeIn5 square pyramids.