DOI: 10.17188/1269566
title: Materials Data on LaTmS3 by Materials Project

description: TmLaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form TmS6 octahedra that share a cornercorner with one TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with two equivalent TmS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Tm–S bond distances ranging from 2.65–2.79 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 TmS6 octahedra and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Tm–S bond distances ranging from 2.71–2.85 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Tm–S bond distances ranging from 2.61–2.78 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.10 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.90–3.10 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.07 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent La3+ atoms to form distorted SLa2Tm3 square pyramids that share corners with three equivalent SLa2Tm2 tetrahedra, corners with two equivalent SLa3Tm2 trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with four equivalent SLa2Tm3 square pyramids, and edges with three equivalent SLa2Tm2 trigonal pyramids. In the second S2- site, S2- is bonded to three Tm3+ and one La3+ atom to form distorted SLaTm3 trigonal pyramids that share corners with two equivalent SLa2Tm2 tetrahedra, corners with two equivalent SLa3Tm2 trigonal bipyramids, corners with three SLaTm3 trigonal pyramids, and edges with two equivalent SLa4Tm square pyramids. In the third S2- site, S2- is bonded to one Tm3+ and four La3+ atoms to form distorted SLa4Tm square pyramids that share corners with three equivalent SLa2Tm2 tetrahedra, corners with two equivalent SLa3Tm2 trigonal bipyramids, corners with two equivalent SLa2Tm2 trigonal pyramids, edges with two equivalent SLa4Tm square pyramids, an edgeedge with one SLa2Tm2 tetrahedra, an edgeedge with one SLa3Tm2 trigonal bipyramid, and edges with two equivalent SLaTm3 trigonal pyramids. In the fourth S2- site, S2- is bonded to two Tm3+ and two equivalent La3+ atoms to form SLa2Tm2 tetrahedra that share corners with six SLa2Tm3 square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, corners with two equivalent SLa3Tm2 trigonal bipyramids, corners with four SLaTm3 trigonal pyramids, an edgeedge with one SLa4Tm square pyramid, and an edgeedge with one SLa3Tm2 trigonal bipyramid. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Tm3+ and four La3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Tm3+ and three La3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Tm3+ and two La3+ atoms to form distorted SLa2Tm2 trigonal pyramids that share corners with four SLa2Tm3 square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, a cornercorner with one SLa3Tm2 trigonal bipyramid, corners with three SLaTm3 trigonal pyramids, and edges with three equivalent SLa2Tm3 square pyramids. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Tm3+ and two equivalent La3+ atoms. In the ninth S2- site, S2- is bonded to two equivalent Tm3+ and three La3+ atoms to form distorted SLa3Tm2 trigonal bipyramids that share corners with four SLa2Tm3 square pyramids, corners with two equivalent SLa2Tm2 tetrahedra, corners with three SLaTm3 trigonal pyramids, an edgeedge with one SLa4Tm square pyramid, an edgeedge with one SLa2Tm2 tetrahedra, and edges with two equivalent SLa3Tm2 trigonal bipyramids.