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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTe5Pb4 by Materials Project

InPb4Te5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. In2+ is bonded to six equivalent Te2- atoms to form InTe6 octahedra that share corners with six equivalent PbTe6 octahedra, edges with six equivalent InTe6 octahedra, and edges with six equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All In–Te bond lengths are 3.25 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with three equivalent InTe6 octahedra, corners with three equivalent PbTe6 octahedra, edges with three equivalent InTe6 octahedra, and edges with nine PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (3.21 Å) and three longer (3.31 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing PbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (3.24 Å) and three longer (3.26 Å) Pb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent In2+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing TeIn3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Te2- site, Te2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing TePb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Te2- site, Te2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing TePb6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InTe5Pb4 by Materials Project

InPb4Te5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. In2+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent PbTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.25 Å) and two longer (3.30 Å) In–Te bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share corners with six PbTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.25 Å) and two longer (3.31 Å) Pb–Te bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Te2- atoms to form PbTe6 octahedra that share a cornercorner with one InTe6 octahedra, corners with five PbTe6 octahedra, and edges with twelve PbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.25 Å) and two longer (3.32 Å) Pb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four equivalent In2+ and two equivalent Pb2+ atoms to form a mixture of corner and edge-sharing TeIn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to six Pb2+ atoms to form TePb6 octahedra that share corners with six TeIn4Pb2 octahedra and edges with twelve TePb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to one In2+ and five Pb2+ atoms to form TeInPb5 octahedra that share corners with six TePb6 octahedra and edges with twelve TeIn4Pb2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗