Materials Data on LaErS3 by Materials Project

Abstract

ErLaS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Er–S bond distances ranging from 2.64–2.81 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.71–3.00 Å. In the fourth Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.72–2.97 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.92–3.52 Å. In the second 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 2.87–3.35 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 2.91–3.01 Å. In the fourth 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 2.92–3.18 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and three equivalent La3+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa2Er2 trigonal pyramids, edges with four SLa4Er square pyramids, edges with four equivalent SLa3Er2 trigonal bipyramids, and an edgeedge with one SLa2Er2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Er3+ and two La3+ atoms to form distorted SLa2Er2 trigonal pyramids that share corners with two equivalent SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with six SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, and edges with three SLa3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and three La3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one La3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 trigonal bipyramids that share corners with four equivalent SLa4Er square pyramids, corners with two equivalent SLa4Er trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with five SLa2Er3 trigonal bipyramids, and a faceface with one SLa4Er square pyramid. In the sixth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with two equivalent SLa2Er3 square pyramids, a cornercorner with one SLa2Er2 tetrahedra, corners with six SLa3Er2 trigonal bipyramids, edges with three SLa4Er square pyramids, edges with five SLa3Er2 trigonal bipyramids, and edges with two equivalent SLa2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Er3+ and two equivalent La3+ atoms to form distorted SLa2Er2 tetrahedra that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with four SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, and an edgeedge with one SLa4Er trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one La3+ atom. In the ninth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa4Er trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, edges with two equivalent SLa4Er trigonal bipyramids, and a faceface with one SLa4Er trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with four SLa2Er3 trigonal bipyramids, edges with two SLa4Er square pyramids, edges with three SLa2Er3 trigonal bipyramids, edges with two equivalent SLa2Er2 trigonal pyramids, and a faceface with one SLa4Er trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with two equivalent SLa2Er2 tetrahedra, corners with eight SLa2Er3 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, edges with two SLa4Er trigonal bipyramids, and a faceface with one SLa2Er3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 square pyramids that share corners with two equivalent SLa4Er square pyramids, corners with three equivalent SLa2Er2 tetrahedra, corners with four equivalent SLa3Er2 trigonal bipyramids, edges with five SLa4Er square pyramids, and an edgeedge with one SLa3Er2 trigonal bipyramid.