Materials Data on In6Te10Pb by Materials Project
PbIn6Te10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with four InTe4 tetrahedra, and an edgeedge with one InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–Te bond distances ranging from 2.77–2.92 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with four InTe4 tetrahedra, an edgeedge with one PbTe6 octahedra, and an edgeedge with one InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.80–2.90 Å. In the third In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with four InTe4 tetrahedra, an edgeedge with one PbTe6 octahedra, and an edgeedge with one InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.83 Å) and two longer (2.87 Å) In–Te bond lengths. In the fourth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra, corners with six InTe4 tetrahedra, and an edgeedge with one PbTe6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of In–Te bond distances ranging from 2.84–2.88 Å. In the fifth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share a cornercorner with one PbTe6 octahedra and corners with six InTe4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of In–Te bond distances ranging from 2.78–2.90 Å. In the sixth In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with six InTe4 tetrahedra and an edgeedge with one PbTe6 octahedra. There are a spread of In–Te bond distances ranging from 2.83–2.89 Å. Pb2+ is bonded to six Te2- atoms to form distorted PbTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four InTe4 tetrahedra, and edges with four InTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Pb–Te bond distances ranging from 3.24–3.54 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Pb2+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to two In3+ and one Pb2+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Pb2+ atoms. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two In3+ and one Pb2+ atom. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three In3+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom. In the tenth Te2- site, Te2- is bonded in an L-shaped geometry to two In3+ atoms. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom.