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DOE OSTI2020

Materials Data on Cu6AgBi12PbS22 by Materials Project

AgCu6PbBi12S22 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.47 Å) and two longer (2.95 Å) Ag–S bond lengths. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with five BiS6 octahedra, corners with four BiS5 square pyramids, corners with two equivalent CuS4 trigonal pyramids, and edges with three BiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–90°. There are a spread of Cu–S bond distances ranging from 2.23–2.95 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.40 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with six BiS5 square pyramids, corners with two equivalent CuS4 tetrahedra, an edgeedge with one BiS5 square pyramid, and an edgeedge with one CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.42 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–3.19 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 tetrahedra that share corners with four BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cu–S bond distances ranging from 2.35–2.38 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and corners with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–81°. There are a spread of Cu–S bond distances ranging from 2.25–2.78 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 3.08–3.22 Å. There are twelve inequivalent Bi+2.92+ sites. In the first Bi+2.92+ site, Bi+2.92+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.74–3.24 Å. In the second Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.62–3.01 Å. In the third Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent BiS6 octahedra, corners with four CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with three BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are three shorter (2.68 Å) and two longer (3.09 Å) Bi–S bond lengths. In the fourth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.67–3.17 Å. In the fifth Bi+2.92+ site, Bi+2.92+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.41 Å. In the sixth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with eight BiS6 octahedra, and an edgeedge with one CuS4 trigonal pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.64–3.08 Å. In the seventh Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–S bond distances ranging from 2.72–3.13 Å. In the eighth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with three CuS4 trigonal pyramids, edges with five BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Bi–S bond distances ranging from 2.77–2.96 Å. In the ninth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with nine BiS6 octahedra, an edgeedge with one BiS5 square pyramid, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Bi–S bond distances ranging from 2.76–3.07 Å. In the tenth Bi+2.92+ site, Bi+2.92+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three CuS4 trigonal pyramids, and edges with four BiS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–S bond distances ranging from 2.64–3.21 Å. In the eleventh Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.09 Å. In the twelfth Bi+2.92+ site, Bi+2.92+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with four equivalent CuS4 tetrahedra, corners with two equivalent CuS4 trigonal pyramids, edges with four equivalent BiS5 square pyramids, and an edgeedge with one CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.63–3.10 Å. There are twenty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+ and three Bi+2.92+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi+2.92+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Bi+2.92+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi+2.92+ atom. In the fifth S2- site, S2- is bonded to one Cu1+ and three Bi+2.92+ atoms to form distorted SCuBi3 tetrahedra that share corners with two equivalent SBi5 square pyramids, corners with two equivalent SCuBi3 tetrahedra, and edges with three equivalent SBi5 square pyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.92+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Bi+2.92+ atoms. In the eighth S2- site, S2- is bonded to two Cu1+ and two equivalent Bi+2.92+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 trigonal pyramids. In the ninth S2- site, S2- is bonded to two equivalent Cu1+ and four Bi+2.92+ atoms to form distorted SCu2Bi4 octahedra that share a cornercorner with one SBi5Pb octahedra and edges with six SCu2Bi4 octahedra. The corner-sharing octahedral tilt angles are 6°. In the tenth S2- site, S2- is bonded to six Bi+2.92+ atoms to form SBi6 octahedra that share corners with two equivalent SCuBi5 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 2°. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two equivalent Bi+2.92+ atoms. In the twelfth S2- site, S2- is bonded to five Bi+2.92+ atoms to form distorted SBi5 square pyramids that share corners with two equivalent SCuBi3 tetrahedra, edges with four equivalent SBi5 square pyramids, and edges with three equivalent SCuBi3 tetrahedra. In the thirteenth S2- site, S2- is bonded to one Cu1+ and five Bi+2.92+ atoms to form SCuBi5 octahedra that share corners with two equivalent SBi6 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, edges with seven SBi5Pb octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 2°. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+, two equivalent Pb2+, and one Bi+2.92+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+, one Cu1+, and two equivalent Bi+2.92+ atoms. In the sixteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and two equivalent Bi+2.92+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+ and five Bi+2.92+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.92+ atoms. In the nineteenth S2- site, S2- is bonded to one Pb2+ and five Bi+2.92+ atoms to form SBi5Pb octahedra that share a cornercorner with one SCu2Bi4 octahedra and edges with six SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 6°. In the twentieth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and four Bi+2.92+ atoms. In the twenty-first S2- site, S2- is bonded to two Cu1+ and two equivalent Bi+2.92+ atoms to form distorted SCu2Bi2 trigonal pyramids that share corners with two equivalent SCuBi5 octahedra, corners with two equivalent SCu2Bi2 trigonal pyramids, an edgeedge with one SCuBi5 octahedra, and an edgeedge with one SCu2Bi2 trigonal pyramid. The corner-sharing octahedral tilt angles are 14°. In the twenty-second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and three equivalent Bi+2.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2AgBiPbS4 by Materials Project

AgCu2PbBiS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to two equivalent Cu1+ and four S2- atoms. Both Ag–Cu bond lengths are 2.71 Å. There are a spread of Ag–S bond distances ranging from 2.52–3.08 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two equivalent Ag1+ and four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.20–3.07 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to one Pb2+ and three S2- atoms. The Cu–Pb bond length is 3.00 Å. There are two shorter (2.28 Å) and one longer (2.34 Å) Cu–S bond lengths. Pb2+ is bonded in a 5-coordinate geometry to one Cu1+ and seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.39 Å. Bi3+ is bonded to six S2- atoms to form edge-sharing BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.76–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+, two equivalent Pb2+, and three equivalent Bi3+ atoms to form distorted edge-sharing SAgBi3Pb2 octahedra. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, three Cu1+, and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Ag2Bi7Pb3S16 by Materials Project

Ag2Cu3Pb3Bi7S16 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with five BiS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ag–S bond distances ranging from 2.45–3.16 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with five BiS6 octahedra, edges with four equivalent AgS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ag–S bond distances ranging from 2.45–3.17 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.86 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two BiS6 octahedra, corners with four CuS4 trigonal pyramids, and edges with two equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 15–77°. There are a spread of Cu–S bond distances ranging from 2.28–2.94 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two BiS6 octahedra, corners with two equivalent PbS5 square pyramids, and corners with four CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–81°. There are a spread of Cu–S bond distances ranging from 2.29–2.72 Å. 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 2.93–3.04 Å. In the second Pb2+ site, Pb2+ is bonded to five S2- atoms to form distorted PbS5 square pyramids that share corners with three BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with two equivalent AgS6 octahedra, edges with three BiS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–17°. There are one shorter (2.89 Å) and four longer (3.03 Å) Pb–S bond lengths. 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 2.91–3.34 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.03 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, an edgeedge with one AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Bi–S bond distances ranging from 2.64–3.25 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one PbS5 square pyramid, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Bi–S bond distances ranging from 2.69–3.07 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share a cornercorner with one AgS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with two equivalent AgS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Bi–S bond distances ranging from 2.66–3.19 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with two equivalent PbS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with two equivalent AgS6 octahedra, edges with four BiS6 octahedra, and an edgeedge with one PbS5 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–S bond distances ranging from 2.68–3.12 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Bi–S bond distances ranging from 2.76–2.99 Å. In the seventh Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, an edgeedge with one AgS6 octahedra, edges with seven BiS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–S bond distances ranging from 2.78–2.98 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with four SAg3Bi3 octahedra and edges with ten SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ag1+, one Pb2+, and three Bi3+ atoms to form SAg2Bi3Pb octahedra that share corners with two equivalent SAg3Bi3 octahedra, corners with two equivalent SBi5 square pyramids, edges with five SAg2Bi3Pb octahedra, and edges with three equivalent SBi5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the seventh S2- site, S2- is bonded to three equivalent Ag1+ and three Bi3+ atoms to form distorted SAg3Bi3 octahedra that share corners with four SBi5Pb octahedra, a cornercorner with one SCu3Bi trigonal pyramid, and edges with ten SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 4°. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded to three Cu1+ and one Bi3+ atom to form SCu3Bi trigonal pyramids that share a cornercorner with one SAg3Bi3 octahedra, corners with four SCu3Bi trigonal pyramids, and edges with two equivalent SCuBi3Pb2 octahedra. The corner-sharing octahedral tilt angles are 14°. In the tenth S2- site, S2- is bonded to three equivalent Ag1+ and three Bi3+ atoms to form distorted SAg3Bi3 octahedra that share corners with two equivalent SAg2Bi3Pb octahedra, corners with two equivalent SBi5 square pyramids, a cornercorner with one SCu3Bi trigonal pyramid, edges with seven SAg2Bi3Pb octahedra, and an edgeedge with one SBi5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the eleventh S2- site, S2- is bonded to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms to form distorted SCuBi3Pb2 octahedra that share a cornercorner with one SAg2Bi3Pb octahedra, a cornercorner with one SCu3Bi trigonal pyramid, edges with six SBi5Pb octahedra, and edges with two equivalent SCu3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth S2- site, S2- is bonded to three Cu1+ and one Bi3+ atom to form distorted SCu3Bi trigonal pyramids that share corners with two SAg3Bi3 octahedra and corners with four SCu3Bi trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–93°. In the thirteenth S2- site, S2- is bonded to two equivalent Ag1+, one Pb2+, and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing SAg2Bi3Pb octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the fifteenth S2- site, S2- is bonded to five Bi3+ atoms to form SBi5 square pyramids that share corners with four SAg3Bi3 octahedra, edges with four SAg3Bi3 octahedra, and edges with four equivalent SBi5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗