DOI: 10.17188/1727991
title: Materials Data on AgSb3Pb2S7 by Materials Project

description: AgPb2Sb3S7 crystallizes in the monoclinic P2_1/c 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 two equivalent SbS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, corners with four SbS5 square pyramids, edges with two equivalent AgS6 octahedra, an edgeedge with one SbS5 square pyramid, and a faceface with one SbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ag–S bond distances ranging from 2.54–3.25 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with two equivalent SbS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, corners with four SbS5 square pyramids, corners with two equivalent AgS4 tetrahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Ag–S bond distances ranging from 2.54–2.64 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with two equivalent AgS6 octahedra, a cornercorner with one AgS4 tetrahedra, edges with two equivalent SbS5 square pyramids, and faces with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 71–74°. There are a spread of Pb–S bond distances ranging from 2.95–3.18 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 2.98–3.36 Å. 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 2.94–3.42 Å. In the fourth 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 2.82–3.46 Å. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, corners with two equivalent AgS4 tetrahedra, edges with two equivalent SbS6 octahedra, edges with three SbS5 square pyramids, and an edgeedge with one AgS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.51–2.97 Å. In the second 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 two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, and edges with three SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Sb–S bond distances ranging from 2.49–3.07 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 2.42–3.19 Å. In the fourth Sb3+ site, Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent SbS5 square pyramids, corners with two equivalent AgS4 tetrahedra, edges with two equivalent SbS6 octahedra, edges with two equivalent SbS5 square pyramids, and a faceface with one AgS6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Sb–S bond distances ranging from 2.64–2.96 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent SbS5 square pyramids, an edgeedge with one AgS6 octahedra, and edges with three SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Sb–S bond distances ranging from 2.48–3.03 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS5 square pyramids, corners with two equivalent AgS4 tetrahedra, edges with two equivalent PbS7 pentagonal bipyramids, and edges with three SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.10 Å. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of edge and corner-sharing SSb4Pb square pyramids. In the second S2- site, S2- is bonded to two equivalent Ag1+ and three Sb3+ atoms to form distorted edge-sharing SAg2Sb3 trigonal bipyramids. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two Pb2+, and two equivalent 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 one Ag1+, one Pb2+, and three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Ag1+ and four Pb2+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two Pb2+, and two equivalent Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Pb2+ and four Sb3+ atoms. In the tenth S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one Sb3+ atom. In the eleventh S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one Sb3+ atom. In the twelfth S2- site, S2- is bonded to two equivalent Ag1+, one Pb2+, and two equivalent Sb3+ atoms to form distorted SAg2Sb2Pb square pyramids that share corners with two equivalent SSb4Pb square pyramids and edges with three SAg2Sb2Pb square pyramids. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ag1+ and three Sb3+ atoms.