DOI: 10.17188/1698597
title: Materials Data on Y2Sn3(PbS4)3 by Materials Project

description: Y2Sn3(PbS4)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.84–3.17 Å. In the second Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra, edges with four SnS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Y–S bond distances ranging from 2.78–2.83 Å. There are three inequivalent Pb2+ sites. In the first 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 2.91–3.30 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 2.95–3.31 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.95–3.68 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with two equivalent YS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.54–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent YS7 pentagonal bipyramids, edges with two equivalent SnS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.55–2.63 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.45–2.58 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, two equivalent Pb2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, two equivalent Pb2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Y3+, two equivalent Pb2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Pb2+, and two equivalent Sn4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+, one Pb2+, and two equivalent Sn4+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+, one Pb2+, and two equivalent Sn4+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Y3+, two Pb2+, and two equivalent Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Y3+, one Pb2+, and two equivalent Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Y3+, two equivalent Pb2+, and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Y3+, two equivalent Pb2+, and one Sn4+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sn4+ atom.