DOI: 10.17188/1662923
title: Materials Data on Cu2Bi5Pb5S14 by Materials Project

description: Cu2Pb5Bi5S14 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three PbS6 octahedra and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–81°. There are a spread of Cu–S bond distances ranging from 2.26–2.47 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three PbS6 octahedra and corners with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–81°. There are a spread of Cu–S bond distances ranging from 2.26–2.49 Å. There are five 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 2.91–3.53 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 2.96–3.38 Å. In the third Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with two equivalent BiS5 square pyramids, corners with three CuS4 tetrahedra, an edgeedge with one BiS6 octahedra, and edges with two equivalent PbS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Pb–S bond distances ranging from 2.82–3.08 Å. In the fourth Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent BiS5 square pyramids, corners with three CuS4 tetrahedra, edges with two equivalent PbS6 octahedra, edges with two equivalent BiS6 octahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Pb–S bond distances ranging from 2.87–3.11 Å. In the fifth 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 2.84–3.28 Å. There are five inequivalent Bi3+ sites. In the first 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 BiS5 square pyramids, edges with two equivalent BiS6 octahedra, and edges with three PbS6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Bi–S bond distances ranging from 2.68–3.36 Å. In the second Bi3+ site, Bi3+ is bonded to five S2- atoms to form BiS5 square pyramids that share corners with two equivalent BiS6 octahedra, corners with four PbS6 octahedra, an edgeedge with one PbS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–101°. There are a spread of Bi–S bond distances ranging from 2.59–2.89 Å. In the third 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 2.64–3.41 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 2.63–3.56 Å. In the fifth 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 2.69–3.30 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu+1.50+, one Pb2+, and four Bi3+ atoms to form distorted edge-sharing SCuBi4Pb octahedra. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cu+1.50+, three Pb2+, and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Pb2+ and three Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and two Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the sixth S2- site, S2- is bonded to three Pb2+ and two equivalent Bi3+ atoms to form distorted edge-sharing SBi2Pb3 square pyramids. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.50+, two equivalent Pb2+, and one Bi3+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.50+, two equivalent Pb2+, and one Bi3+ atom. In the eleventh S2- site, S2- is bonded to three Pb2+ and three Bi3+ atoms to form distorted edge-sharing SBi3Pb3 octahedra. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to one Cu+1.50+, two equivalent Pb2+, and three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu+1.50+, four Pb2+, and one Bi3+ atom.