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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi2(PbS2)3 by Materials Project

Pb3Bi2S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with three BiS6 octahedra, corners with four equivalent PbS7 pentagonal bipyramids, edges with two equivalent PbS6 octahedra, edges with five equivalent BiS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Pb–S bond distances ranging from 2.86–3.10 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with five equivalent PbS6 octahedra, edges with five equivalent BiS6 octahedra, and edges with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Pb–S bond distances ranging from 2.80–3.33 Å. In the third Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with four BiS6 octahedra, corners with five PbS6 octahedra, edges with three PbS6 octahedra, edges with three equivalent BiS6 octahedra, and faces with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–69°. There are a spread of Pb–S bond distances ranging from 2.86–3.28 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three PbS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with three equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Bi–S bond distances ranging from 2.67–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–S bond distances ranging from 2.67–3.18 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pb2+ and one Bi3+ atom to form distorted SBiPb3 tetrahedra that share corners with two SBi2Pb4 octahedra, corners with two equivalent SBi3Pb2 square pyramids, corners with two equivalent SBiPb3 tetrahedra, and edges with two equivalent SBi2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second S2- site, S2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb4 octahedra that share corners with two equivalent SBi2Pb4 octahedra, edges with seven SBi2Pb4 octahedra, and edges with two equivalent SBiPb3 tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded to two equivalent Pb2+ and three equivalent Bi3+ atoms to form SBi3Pb2 square pyramids that share corners with two equivalent SBi4Pb2 octahedra, corners with two equivalent SBiPb3 tetrahedra, edges with three equivalent SBi4Pb2 octahedra, and edges with four equivalent SBi3Pb2 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb4 octahedra that share corners with four equivalent SBi2Pb4 octahedra, corners with two equivalent SBiPb3 tetrahedra, and edges with eight SBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Pb2+ and four equivalent Bi3+ atoms to form SBi4Pb2 octahedra that share corners with four equivalent SBi3Pb2 square pyramids, corners with two equivalent SBiPb3 tetrahedra, edges with two equivalent SBi4Pb2 octahedra, and edges with six equivalent SBi3Pb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2PbS4 by Materials Project

PbBi2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.29 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.77–3.22 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.68–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pb2+ and four Bi3+ atoms to form SBi4Pb2 octahedra that share corners with three equivalent SBi3Pb trigonal pyramids, edges with four equivalent SBi4Pb2 octahedra, and edges with three equivalent SBi3Pb trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with three equivalent SBi4Pb2 octahedra, corners with two equivalent SBi3Pb trigonal pyramids, and edges with three equivalent SBi4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 4–40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4PbS7 by Materials Project

PbBi4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with eight BiS6 octahedra, edges with four BiS6 octahedra, and faces with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–69°. There are a spread of Pb–S bond distances ranging from 2.84–3.37 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–56°. There are a spread of Bi–S bond distances ranging from 2.71–3.00 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with four equivalent PbS7 pentagonal bipyramids, edges with five BiS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of Bi–S bond distances ranging from 2.79–2.89 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two BiS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, and edges with three equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Bi–S bond distances ranging from 2.75–2.87 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.68–3.51 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the third S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 trigonal pyramids that share corners with four equivalent SBi4Pb square pyramids, corners with two equivalent SBi4 trigonal pyramids, and an edgeedge with one SBi4Pb square pyramid. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pb2+ and two Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and four Bi3+ atoms to form distorted SBi4Pb square pyramids that share corners with four equivalent SBi4 trigonal pyramids, edges with two equivalent SBi4Pb square pyramids, and an edgeedge with one SBi4 trigonal pyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(Pb2S3)3 by Materials Project

Pb6Bi2S9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.51 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent PbS6 octahedra, and edges with twelve PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.96 Å) and two longer (3.03 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with five PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with ten PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–S bond distances ranging from 2.96–3.10 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three equivalent PbS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Pb–S bond distances ranging from 2.82–3.14 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three PbS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with five PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Bi–S bond distances ranging from 2.76–3.00 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ and one Bi3+ atom to form SBiPb5 octahedra that share corners with five SBiPb5 octahedra, a cornercorner with one SBi2Pb2 tetrahedra, and edges with ten SBiPb5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second S2- site, S2- is bonded to six Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third S2- site, S2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb2 tetrahedra that share corners with two equivalent SBiPb5 octahedra, corners with two equivalent SBi2Pb2 tetrahedra, and edges with four equivalent SBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb4 octahedra that share corners with four SBiPb5 octahedra, edges with seven SBiPb5 octahedra, and edges with two equivalent SBi2Pb2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–48°.

36 MATERIALS SCIENCE↗