Materials Data on Cu2Bi8Pb6S19 by Materials Project

Abstract

Cu2Pb6Bi8S19 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Cu–S bond distances ranging from 2.28–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Cu–S bond distances ranging from 2.28–2.44 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 2.99–3.41 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 2.99–3.42 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Pb–S bond distances ranging from 2.85–3.13 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, edges with three BiS6 octahedra, and edges with six PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Pb–S bond distances ranging from 2.79–3.22 Å. In the fifth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four BiS6 octahedra, edges with three BiS6 octahedra, and edges with six PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. There are a spread of Pb–S bond distances ranging from 2.79–3.21 Å. In the sixth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with seven PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Pb–S bond distances ranging from 2.85–3.14 Å. There are eight inequivalent Bi3+ sites. In the first 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 2.66–3.52 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, edges with three PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Bi–S bond distances ranging from 2.63–3.43 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Bi–S bond distances ranging from 2.65–3.14 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three PbS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Bi–S bond distances ranging from 2.62–3.44 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–S bond distances ranging from 2.66–3.14 Å. In the sixth 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 2.65–3.55 Å. In the seventh Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three PbS6 octahedra and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Bi–S bond distances ranging from 2.78–2.87 Å. In the eighth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with three PbS6 octahedra and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Bi–S bond distances ranging from 2.77–2.88 Å. There are nineteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and four 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 two equivalent SBi3Pb3 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 3–4°. 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 to three Pb2+ and three Bi3+ atoms to form a mixture of corner and edge-sharing SBi3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the sixth S2- site, S2- is bonded to three Pb2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing SBi3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the seventh S2- site, S2- is bonded to five Bi3+ atoms to form edge-sharing SBi5 square pyramids. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pb2+ and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pb2+ and one Bi3+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fourteenth S2- site, S2- is bonded to six Pb2+ atoms to form edge-sharing SPb6 octahedra. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the sixteenth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb3 octahedra and edges with seven SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the seventeenth S2- site, S2- is bonded to five Bi3+ atoms to form edge-sharing SBi5 square pyramids. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms.