DOI: 10.17188/1736928
title: Materials Data on Cu3Ag2Bi7Pb3S16 by Materials Project

description: 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.