DOI: 10.17188/1280092
title: Materials Data on Sb8Pb5S17 by Materials Project

description: Pb5Sb8S17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.48 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form distorted PbS6 octahedra that share corners with four SbS5 square pyramids, an edgeedge with one PbS6 octahedra, edges with two equivalent PbS7 pentagonal bipyramids, and edges with five SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.79–3.26 Å. In the third Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share a cornercorner with one PbS7 pentagonal bipyramid, corners with three SbS5 square pyramids, edges with two equivalent PbS6 octahedra, and edges with three SbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.86–3.43 Å. There are four 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 two equivalent PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one SbS5 square pyramid, edges with two equivalent PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with three SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 15–67°. There are a spread of Sb–S bond distances ranging from 2.48–3.15 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with two SbS5 square pyramids, an edgeedge with one PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with two SbS5 square pyramids. The corner-sharing octahedral tilt angles are 69°. There are a spread of Sb–S bond distances ranging from 2.48–3.20 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.30 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share a cornercorner with one PbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, a cornercorner with one SbS5 square pyramid, edges with two equivalent PbS6 octahedra, an edgeedge with one PbS7 pentagonal bipyramid, and edges with four SbS5 square pyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Sb–S bond distances ranging from 2.49–2.95 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Pb2+ and two Sb3+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form distorted SSb4Pb square pyramids that share a cornercorner with one SSb2Pb3 square pyramid and edges with three SSb4Pb square pyramids. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Pb2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two Pb2+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Pb2+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded to three Pb2+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing SSb2Pb3 square pyramids. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Pb2+ and two Sb3+ atoms.