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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sb8(PbS5)3 by Materials Project

Sb8(PbS5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.43 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.48 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.10 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–3.23 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.14 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.30 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Pb2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form distorted edge-sharing SSb4Pb square pyramids. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Pb2+ and three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Pb2+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6Pb4S13 by Materials Project

Pb4Sb6S13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.78–3.55 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.76–3.43 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.49 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.53 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.66 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.33 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.27 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.45 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.05 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.92 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.23 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.81 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.51–3.12 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.01 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.93 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–2.91 Å. In the ninth Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share edges with two equivalent SbS6 octahedra and edges with two equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.58–3.16 Å. In the tenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–3.18 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.29 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.31 Å. There are twenty-six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the third S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the eleventh S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb4Pb square pyramids. In the twelfth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb4Pb square pyramids. In the thirteenth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form edge-sharing SSb4Pb square pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb3+ atoms. In the fifteenth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form edge-sharing SSb4Pb square pyramids. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-first S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the twenty-second S2- site, S2- is bonded to two equivalent Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the twenty-third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the twenty-fifth S2- site, S2- is bonded to two equivalent Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the twenty-sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Pb2S5 by Materials Project

Pb2Sb2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.36 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.52 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.15 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.87 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form SSb4Pb square pyramids that share corners with two equivalent SSb2Pb3 square pyramids and edges with three SSb4Pb square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Pb2+ and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SSb2Pb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Pb4S11 by Materials Project

Pb4Sb4S11 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.85–3.51 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.47 Å. There are two inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–2.87 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.50+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and four Sb+3.50+ atoms to form edge-sharing SSb4Pb square pyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.50+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.50+ atoms. In the sixth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb6Pb6S17 by Materials Project

Pb6Sb6S14(S3) crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.49 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.31 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.40 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.16 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.91 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.24 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one S2- atom. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.67+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb+3.67+ atoms. In the sixth S2- site, S2- is bonded to four Pb2+ and one Sb+3.67+ atom to form distorted edge-sharing SSbPb4 square pyramids. In the seventh S2- site, S2- is bonded in a distorted bent 120 degrees geometry to four Pb2+ and two equivalent S2- atoms. In the eighth S2- site, S2- is bonded to one Pb2+ and four Sb+3.67+ atoms to form distorted edge-sharing SSb4Pb square pyramids. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Pb7S19 by Materials Project

Pb7Sb8S19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share a cornercorner with one PbS6 pentagonal pyramid, corners with four SbS5 square pyramids, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, edges with two equivalent PbS6 pentagonal pyramids, and edges with four SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.76–3.30 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.63 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share a cornercorner with one PbS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, corners with two SbS5 square pyramids, edges with two equivalent PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Pb–S bond distances ranging from 2.78–3.38 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share a cornercorner with one PbS7 pentagonal bipyramid, corners with two equivalent PbS6 pentagonal pyramids, corners with two SbS5 square pyramids, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS6 pentagonal pyramid, and edges with three SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.88–3.45 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.51 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one SbS5 square pyramid, edges with two equivalent PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, edges with two equivalent PbS6 pentagonal pyramids, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–S bond distances ranging from 2.46–3.10 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one PbS6 pentagonal pyramid, a cornercorner with one SbS5 square pyramid, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–70°. There are a spread of Sb–S bond distances ranging from 2.45–3.26 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS6 pentagonal pyramid, corners with two SbS5 square pyramids, edges with two equivalent PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and edges with two SbS5 square pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sb–S bond distances ranging from 2.44–3.06 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Pb2+ and three Sb3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Pb2+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to three Pb2+ and two Sb3+ atoms to form distorted SSb2Pb3 square pyramids that share a cornercorner with one SSb3Pb2 square pyramid and edges with three SSb2Pb3 square pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded to two Pb2+ and three Sb3+ atoms to form a mixture of distorted edge and corner-sharing SSb3Pb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Pb5S17 by Materials Project

Pb5Sb8S17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.48 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share corners with four SbS5 square pyramids, an edgeedge with one PbS6 octahedra, edges with two equivalent PbS7 pentagonal bipyramids, and edges with five SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.79–3.26 Å. In the third Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share a cornercorner with one PbS7 pentagonal bipyramid, corners with three SbS5 square pyramids, edges with two equivalent PbS6 octahedra, and edges with three SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.86–3.43 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one SbS5 square pyramid, edges with two equivalent PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with three SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–67°. There are a spread of Sb–S bond distances ranging from 2.48–3.15 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two SbS5 square pyramids, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two SbS5 square pyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Sb–S bond distances ranging from 2.48–3.20 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.30 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one SbS5 square pyramid, edges with two equivalent PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sb–S bond distances ranging from 2.49–2.95 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Pb2+ and two Sb3+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form distorted SSb4Pb square pyramids that share a cornercorner with one SSb2Pb3 square pyramid and edges with three SSb4Pb square pyramids. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Pb2+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Pb2+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded to three Pb2+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb2Pb3 square pyramids. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8(Pb3S7)3 by Materials Project

Pb9Sb8S21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share a cornercorner with one PbS7 pentagonal bipyramid, corners with two equivalent PbS6 pentagonal pyramids, corners with two SbS5 square pyramids, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS6 pentagonal pyramid, and edges with two SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.89–3.45 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share a cornercorner with one PbS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, a cornercorner with one SbS5 square pyramid, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Pb–S bond distances ranging from 2.85–3.35 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share a cornercorner with one PbS6 pentagonal pyramid, corners with four SbS5 square pyramids, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and edges with three SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.82–3.34 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.70 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.69–3.59 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent PbS6 octahedra, a cornercorner with one SbS5 square pyramid, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and edges with two SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–66°. There are a spread of Sb–S bond distances ranging from 2.44–3.14 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one PbS6 pentagonal pyramid, corners with two SbS5 square pyramids, an edgeedge with one PbS7 pentagonal bipyramid, an edgeedge with one PbS6 pentagonal pyramid, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of Sb–S bond distances ranging from 2.43–3.21 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one SbS5 square pyramid, edges with two equivalent PbS6 octahedra, edges with two equivalent PbS6 pentagonal pyramids, and edges with two SbS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–S bond distances ranging from 2.46–3.15 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.24 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Pb2+ and one Sb3+ atom. In the third S2- site, S2- is bonded to two Pb2+ and three Sb3+ atoms to form distorted edge-sharing SSb3Pb2 square pyramids. In the fourth S2- site, S2- is bonded to four Pb2+ and one Sb3+ atom to form distorted edge-sharing SSbPb4 square pyramids. In the fifth S2- site, S2- is bonded to three Pb2+ and two Sb3+ atoms to form distorted edge-sharing SSb2Pb3 square pyramids. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two Sb3+ atoms. In the tenth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPbS2 by Materials Project

PbSbS2 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two PbSbS2 sheets oriented in the (0, 1, 0) direction. Pb2+ is bonded to five S atoms to form PbS5 square pyramids that share corners with four equivalent PbS5 square pyramids, edges with four equivalent PbS5 square pyramids, and edges with four equivalent SbS5 square pyramids. There are one shorter (2.88 Å) and four longer (2.95 Å) Pb–S bond lengths. Sb2- is bonded to five S atoms to form SbS5 square pyramids that share corners with four equivalent SbS5 square pyramids, edges with four equivalent PbS5 square pyramids, and edges with four equivalent SbS5 square pyramids. There are one shorter (2.54 Å) and four longer (2.92 Å) Sb–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to one Pb2+ and four equivalent Sb2- atoms to form a mixture of edge and corner-sharing SSb4Pb square pyramids. In the second S site, S is bonded to four equivalent Pb2+ and one Sb2- atom to form distorted SSbPb4 square pyramids that share corners with four equivalent SSbPb4 square pyramids and edges with eight SSb4Pb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPb3S4 by Materials Project

PbSbS2(PbS)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (0, 0, 1) direction and one PbSbS2 sheet oriented in the (0, 0, 1) direction. In the PbS sheet, there are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.73–3.05 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.75–3.10 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb+3.33+ atoms to form a mixture of edge and corner-sharing SPb5 square pyramids. In the second S2- site, S2- is bonded in a single-bond geometry to five Pb+3.33+ atoms. In the PbSbS2 sheet, Pb+3.33+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.70–3.04 Å. Sb2- is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.81 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Pb+3.33+ and two equivalent Sb2- atoms. In the second S2- site, S2- is bonded in a single-bond geometry to four equivalent Pb+3.33+ and one Sb2- atom.

36 MATERIALS SCIENCE↗