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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on In10(Pb2S7)3 by Materials Project

Pb6In10S21 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.57–2.79 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.86 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.53–2.94 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.53–2.92 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of In–S bond distances ranging from 2.62–2.86 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.56–2.80 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of In–S bond distances ranging from 2.62–2.81 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.58–2.86 Å. There are six inequivalent Pb2+ sites. In the first 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 2.82–3.45 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.62 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 2.80–3.45 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 2.87–3.53 Å. In the fifth 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 2.98–3.38 Å. In the sixth 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 2.99–3.41 Å. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the sixth S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifteenth S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the twenty-first S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Pb2S7)3 by Materials Project

Pb6In10S21 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.57–2.79 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of In–S bond distances ranging from 2.58–2.84 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.55–2.91 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.55–2.90 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–S bond distances ranging from 2.62–2.83 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of In–S bond distances ranging from 2.61–2.73 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.61–2.72 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of In–S bond distances ranging from 2.62–2.84 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of In–S bond distances ranging from 2.58–2.83 Å. There are six inequivalent Pb2+ sites. In the first 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 2.80–3.46 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.61 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 2.80–3.43 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 2.89–3.58 Å. In the fifth 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 2.97–3.40 Å. In the sixth 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 2.96–3.39 Å. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the sixth S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifteenth S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the twenty-first S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Pb2S7)3 by Materials Project

Pb6In10S21 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.58–2.78 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of In–S bond distances ranging from 2.54–2.89 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of In–S bond distances ranging from 2.61–2.72 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of In–S bond distances ranging from 2.57–2.84 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are a spread of In–S bond distances ranging from 2.63–2.83 Å. There are three inequivalent Pb2+ sites. In the first 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 2.82–3.42 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 2.99–3.38 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.60 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms.

36 MATERIALS SCIENCE↗