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Materials Data on PbS by Materials Project

PbS is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pb2+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Pb–S bond lengths are 3.16 Å. S2- is bonded in a body-centered cubic geometry to eight equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form a mixture of corner and edge-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–S bond lengths are 3.00 Å. S2- is bonded to six equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SPb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on Pd3(PbS)2 by Materials Project

Pd3(PbS)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four Pb and two equivalent S atoms. There are two shorter (2.93 Å) and two longer (3.04 Å) Pd–Pb bond lengths. Both Pd–S bond lengths are 2.36 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six equivalent Pd and two equivalent S atoms to form corner-sharing PbPd6S2 hexagonal bipyramids. Both Pb–S bond lengths are 3.11 Å. In the second Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Pd atoms. S is bonded in a 4-coordinate geometry to three equivalent Pd and one Pb atom.

36 MATERIALS SCIENCE↗

Materials Data on Pd3(PbS)2 by Materials Project

Pd3(PbS)2 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pd is bonded in a 2-coordinate geometry to four equivalent Pb and two equivalent S atoms. There are two shorter (2.89 Å) and two longer (3.14 Å) Pd–Pb bond lengths. Both Pd–S bond lengths are 2.34 Å. Pb is bonded in a 7-coordinate geometry to six equivalent Pd and one S atom. The Pb–S bond length is 3.27 Å. S is bonded in a 3-coordinate geometry to three equivalent Pd and one Pb atom.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of four lead;sulfanide molecules. Pb2+ is bonded in a distorted single-bond geometry to one S2- atom. The Pb–S bond length is 2.69 Å. S2- is bonded in a single-bond geometry to one Pb2+ atom.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, face, and corner-sharing PbS6 pentagonal pyramids. All Pb–S bond lengths are 3.03 Å. S2- is bonded to six equivalent Pb2+ atoms to form a mixture of distorted edge, face, and corner-sharing SPb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.84 Å) and three longer (3.31 Å) Pb–S bond lengths. S2- is bonded in a 6-coordinate geometry to six equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Pb–S bond lengths are 3.03 Å. S2- is bonded to six equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing SPb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on SnTe(PbS)4 by Materials Project

SnTe(PbS)4 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form PbTe3S3 octahedra that share corners with three equivalent PbS6 octahedra, corners with three equivalent SnTe3S3 octahedra, edges with three equivalent SnTe3S3 octahedra, and edges with nine PbTe3S3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Pb–Te bond lengths are 3.22 Å. All Pb–S bond lengths are 2.99 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.01 Å) and three longer (3.02 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (3.02 Å) and three longer (3.04 Å) Pb–S bond lengths. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with three equivalent PbS6 octahedra, corners with three equivalent SnTe3S3 octahedra, edges with three equivalent SnTe3S3 octahedra, and edges with nine PbS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are three shorter (3.00 Å) and three longer (3.06 Å) Pb–S bond lengths. Sn2+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form SnTe3S3 octahedra that share corners with six PbS6 octahedra, edges with six PbS6 octahedra, and edges with six equivalent SnTe3S3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. All Sn–Te bond lengths are 3.14 Å. All Sn–S bond lengths are 2.91 Å. Te2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form TeSn3Pb3 octahedra that share corners with six SPb6 octahedra, edges with six equivalent TeSn3Pb3 octahedra, and edges with six SPb6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to six Pb2+ atoms to form SPb6 octahedra that share corners with three equivalent TeSn3Pb3 octahedra, corners with three equivalent SPb6 octahedra, edges with three equivalent TeSn3Pb3 octahedra, and edges with nine SPb6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. 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 0–1°. In the third 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 1–2°. In the fourth S2- site, S2- is bonded to three equivalent Pb2+ and three equivalent Sn2+ atoms to form SSn3Pb3 octahedra that share corners with three equivalent TeSn3Pb3 octahedra, corners with three equivalent SPb6 octahedra, edges with three equivalent TeSn3Pb3 octahedra, and edges with nine SPb6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.08 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Pb–S bond distances ranging from 2.76–3.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form a mixture of edge and corner-sharing SPb5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pb2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.65–3.27 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.65 Å) and two longer (3.04 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted face-sharing PbS6 pentagonal pyramids. There are two shorter (2.87 Å) and four longer (3.15 Å) Pb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form distorted SPb5 trigonal bipyramids that share corners with three equivalent SPb5 trigonal bipyramids, edges with two equivalent SPb4 tetrahedra, and edges with three equivalent SPb5 trigonal bipyramids. In the second S2- site, S2- is bonded to four Pb2+ atoms to form SPb4 tetrahedra that share corners with two equivalent SPb4 tetrahedra and edges with four equivalent SPb5 trigonal bipyramids. In the third S2- site, S2- is bonded in a 2-coordinate geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS is Halite, Rock Salt structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.93 Å) and three longer (3.09 Å) Pb–S bond lengths. S2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five S2- atoms to form distorted PbS5 square pyramids that share corners with four equivalent PbS6 pentagonal pyramids, corners with two equivalent PbS5 square pyramids, corners with four equivalent PbS4 tetrahedra, edges with two equivalent PbS6 pentagonal pyramids, edges with two equivalent PbS5 square pyramids, and a faceface with one PbS5 square pyramid. There are a spread of Pb–S bond distances ranging from 2.81–3.14 Å. In the second Pb2+ site, Pb2+ is bonded to four S2- atoms to form distorted PbS4 tetrahedra that share corners with eight equivalent PbS5 square pyramids, corners with two equivalent PbS4 tetrahedra, and edges with two equivalent PbS6 pentagonal pyramids. There are two shorter (2.81 Å) and two longer (2.89 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 pentagonal pyramids that share corners with eight equivalent PbS5 square pyramids, edges with four equivalent PbS5 square pyramids, edges with two equivalent PbS4 tetrahedra, and faces with two equivalent PbS6 pentagonal pyramids. There are two shorter (2.91 Å) and four longer (3.13 Å) Pb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form distorted SPb5 trigonal bipyramids that share corners with four equivalent SPb6 pentagonal pyramids, corners with two equivalent SPb5 trigonal bipyramids, edges with two equivalent SPb6 pentagonal pyramids, edges with two equivalent SPb5 trigonal bipyramids, and a faceface with one SPb5 trigonal bipyramid. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the third S2- site, S2- is bonded to six Pb2+ atoms to form distorted SPb6 pentagonal pyramids that share corners with eight equivalent SPb5 trigonal bipyramids, edges with four equivalent SPb5 trigonal bipyramids, and faces with two equivalent SPb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Pb–S bond distances ranging from 2.72–3.02 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Pb–S bond distances ranging from 2.79–3.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pb2+ atoms to form a mixture of edge and corner-sharing SPb5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pb2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing PbS6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Pb–S bond distances ranging from 2.86–3.23 Å. S2- is bonded to six equivalent Pb2+ atoms to form a mixture of edge and corner-sharing SPb6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°.

36 MATERIALS SCIENCE↗

Materials Data on PbS by Materials Project

PbS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are a spread of Pb–S bond distances ranging from 2.75–3.61 Å. S2- is bonded in a 5-coordinate geometry to six equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗

PBS_UTILS

SF-24-051 PBS_Utils is a collection of tools and libraries for administrating a PBSPro/OpenPBS system.

Pershey, Eric↗

Materials Data on Ni3(PbS)2 by Materials Project

Ni3Pb2S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Pb and two equivalent S atoms. There are two shorter (2.82 Å) and two longer (2.84 Å) Ni–Pb bond lengths. Both Ni–S bond lengths are 2.18 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing PbNi6S2 hexagonal bipyramids. Both Pb–S bond lengths are 3.16 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.

36 MATERIALS SCIENCE↗