DOI: 10.17188/1701684
title: Materials Data on BiSb8Pb6AuS20 by Materials Project

description: AuPb6BiSb8S20 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Au1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.33 Å) Au–S bond lengths. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share a cornercorner with one SbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent SbS5 square pyramids, an edgeedge with one BiS6 octahedra, and edges with two equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of Pb–S bond distances ranging from 2.76–3.28 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 2.83–3.54 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.67 Å. In the fourth 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 2.83–3.23 Å. In the fifth 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 2.94–3.46 Å. In the sixth 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 2.85–3.61 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with four SbS5 square pyramids, an edgeedge with one PbS6 octahedra, edges with two equivalent BiS6 octahedra, edges with four SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedral tilt angles are 20°. There are a spread of Bi–S bond distances ranging from 2.67–3.16 Å. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with four SbS6 octahedra, an edgeedge with one SbS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–85°. There are a spread of Sb–S bond distances ranging from 2.45–3.01 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with four SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–S bond distances ranging from 2.56–2.99 Å. In the third Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four SbS5 square pyramids, edges with two equivalent BiS6 octahedra, edges with two equivalent SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 3–47°. There are a spread of Sb–S bond distances ranging from 2.55–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent BiS6 octahedra, corners with four SbS6 octahedra, an edgeedge with one BiS6 octahedra, edges with three SbS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 3–88°. There are a spread of Sb–S bond distances ranging from 2.48–2.89 Å. In the fifth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with two equivalent BiS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with three SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 3–47°. There are a spread of Sb–S bond distances ranging from 2.64–2.91 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–2.80 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent SbS6 octahedra, an edgeedge with one SbS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 11–89°. There are a spread of Sb–S bond distances ranging from 2.42–3.21 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.52–2.95 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form distorted SSb4Pb square pyramids that share corners with two equivalent SBi2Sb4 octahedra and edges with two equivalent SSb4Pb square pyramids. The corner-sharing octahedral tilt angles are 85°. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+, one Bi3+, and four Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one Sb3+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two Pb2+ and three Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to one Au1+ and two equivalent Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Au1+, two equivalent Pb2+, and two equivalent Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the fourteenth S2- site, S2- is bonded to two equivalent Bi3+ and four Sb3+ atoms to form SBi2Sb4 octahedra that share corners with two equivalent SSb4Pb square pyramids and edges with two equivalent SBi2Sb4 octahedra. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+, one Bi3+, and two equivalent Sb3+ atoms. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Sb3+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Pb2+ and one Sb3+ atom.