DOI: 10.17188/1727601
title: Materials Data on Tm2Sn3(PbS4)3 by Materials Project

description: Tm2Sn3(PbS4)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.80–3.14 Å. In the second Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra, edges with four SnS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Tm–S bond distances ranging from 2.75–2.80 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 2.95–3.30 Å. In the second 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 2.94–3.67 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 2.91–3.24 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 TmS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.53–2.65 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent TmS7 pentagonal bipyramids, edges with two equivalent SnS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. There are two shorter (2.55 Å) and four longer (2.62 Å) Sn–S bond lengths. 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 5-coordinate geometry to four Pb2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tm3+, two equivalent Pb2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tm3+, two equivalent Pb2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tm3+, two equivalent Pb2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tm3+, two equivalent Pb2+, and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Tm3+, two equivalent Pb2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Tm3+, two Pb2+, and two equivalent Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Tm3+, one Pb2+, and two equivalent Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Tm3+, one Pb2+, and two equivalent Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Tm3+, two equivalent Pb2+, and two equivalent Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to one Tm3+, one Pb2+, and two equivalent Sn4+ atoms.