DOI: 10.17188/1678961
title: Materials Data on AgSb3PbS6 by Materials Project

description: Sb3PbAgS6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with two equivalent AgS6 octahedra, edges with two equivalent SbS6 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 11–48°. There are a spread of Ag–S bond distances ranging from 2.55–3.08 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.51 Å. There are three 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 AgS6 octahedra, corners with six SbS6 octahedra, an edgeedge with one SbS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 11–95°. There are a spread of Sb–S bond distances ranging from 2.43–3.12 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent SbS5 square pyramids, edges with two equivalent AgS6 octahedra, edges with five SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–S bond distances ranging from 2.55–3.25 Å. In the third Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, and edges with five SbS6 octahedra. The corner-sharing octahedra tilt angles range from 9–48°. There are a spread of Sb–S bond distances ranging from 2.47–3.21 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ag1+, two equivalent Pb2+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the third S2- site, S2- is bonded to one Ag1+, two equivalent Pb2+, and one Sb3+ atom to form distorted SAgSbPb2 tetrahedra that share corners with two equivalent SAgSb5 octahedra, corners with two equivalent SAgSbPb2 tetrahedra, and edges with two equivalent SAg2Sb3Pb octahedra. The corner-sharing octahedra tilt angles range from 7–13°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ag1+, one Pb2+, and three Sb3+ atoms to form distorted SAg2Sb3Pb octahedra that share corners with two equivalent SAgSb5 octahedra, edges with five SAg2Sb3Pb octahedra, and edges with two equivalent SAgSbPb2 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the sixth S2- site, S2- is bonded to one Ag1+ and five Sb3+ atoms to form distorted SAgSb5 octahedra that share corners with two equivalent SAg2Sb3Pb octahedra, corners with two equivalent SAgSbPb2 tetrahedra, and edges with five SAg2Sb3Pb octahedra. The corner-sharing octahedral tilt angles are 11°.