Hg5In2Te8 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Te(2) atoms to form HgTe4 tetrahedra that share corners with four equivalent In(1)Te4 tetrahedra and corners with eight equivalent Hg(2)Te4 tetrahedra. In the second Hg site, Hg(2) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form HgTe4 tetrahedra that share corners with two equivalent Hg(1)Te4 tetrahedra, corners with four equivalent Hg(2)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. In(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form InTe4 tetrahedra that share corners with two equivalent Hg(1)Te4 tetrahedra and corners with eight equivalent Hg(2)Te4 tetrahedra. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg(2) and one In(1) atom. In the second Te site, Te(2) is bonded to one Hg(1), two equivalent Hg(2), and one In(1) atom to form corner-sharing TeInHg3 tetrahedra.
Hg5In2Te8 crystallizes in the tetragonal I-4m2 space group. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to four equivalent Te(2) atoms to form HgTe4 tetrahedra that share corners with four equivalent In(1)Te4 tetrahedra and corners with eight equivalent Hg(2)Te4 tetrahedra. All Hg(1)-Te(2) bond lengths are 2.84 Å. In the second Hg site, Hg(2) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form HgTe4 tetrahedra that share corners with two equivalent Hg(1)Te4 tetrahedra, corners with four equivalent Hg(2)Te4 tetrahedra, and corners with four equivalent In(1)Te4 tetrahedra. Both Hg(2)-Te(1) bond lengths are 2.79 Å. Both Hg(2)-Te(2) bond lengths are 2.94 Å. In(1) is bonded to two equivalent Te(1) and two equivalent Te(2) atoms to form InTe4 tetrahedra that share corners with two equivalent Hg(1)Te4 tetrahedra and corners with eight equivalent Hg(2)Te4 tetrahedra. Both In(1)-Te(1) bond lengths are 2.81 Å. Both In(1)-Te(2) bond lengths are 2.85 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg(2) and one In(1) atom. In the second Te site, Te(2) is bonded to one Hg(1), two equivalent Hg(2), and one In(1) atom to form corner-sharing TeInHg3 tetrahedra.