DOI: 10.17188/1283514
title: Materials Data on Cu3Bi7(PbS5)3 by Materials Project

description: Cu3Bi7(PbS5)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three 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 CuS4 tetrahedra and edges with two equivalent BiS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with two equivalent BiS5 square pyramids, and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–S bond distances ranging from 2.32–2.43 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiS6 octahedra and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 87°. There are a spread of Cu–S bond distances ranging from 2.32–2.43 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.22 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.24 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.34 Å. There are seven 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 2.63–3.46 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.72–3.05 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share corners with two equivalent CuS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with two equivalent CuS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.73–3.05 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share a cornercorner with one CuS4 tetrahedra and edges with two equivalent BiS6 octahedra. There are a spread of Bi–S bond distances ranging from 2.72–3.06 Å. In the fifth Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent CuS4 tetrahedra and edges with two equivalent BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.62–3.01 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.05 Å. In the seventh 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 2.68–3.46 Å. There are fifteen inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, three equivalent Pb2+, and two equivalent Bi3+ atoms. In the sixth S2- site, S2- is bonded to one Cu1+, one Pb2+, and four Bi3+ atoms to form distorted SCuBi4Pb octahedra that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and five Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+ and three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and two Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+, two equivalent Pb2+, and three equivalent Bi3+ atoms. In the fifteenth S2- site, S2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SBi3Pb2 square pyramids that share edges with two equivalent SCuBi4Pb octahedra and edges with two equivalent SBi3Pb2 square pyramids.