Materials Data on LaErS3 by Materials Project

Abstract

ErLaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with two equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Er–S bond distances ranging from 2.66–2.80 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 62°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the third Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with two equivalent ErS6 octahedra and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Er–S bond distances ranging from 2.72–2.85 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 2.88–3.07 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 2.90–3.09 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 2.89–3.10 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Er3+ and one La3+ atom to form distorted SLaEr3 trigonal pyramids that share corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with three SLaEr3 trigonal pyramids, and edges with two equivalent SLa4Er square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent La3+ atoms. In the third S2- site, S2- is bonded to one Er3+ and four La3+ atoms to form distorted SLa4Er square pyramids that share corners with three equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with two equivalent SLa4Er square pyramids, an edgeedge with one SLa2Er2 tetrahedra, an edgeedge with one SLa3Er2 trigonal bipyramid, and edges with two equivalent SLaEr3 trigonal pyramids. In the fourth S2- site, S2- is bonded to two equivalent Er3+ and two La3+ atoms to form distorted SLa2Er2 trigonal pyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, a cornercorner with one SLa3Er2 trigonal bipyramid, corners with three SLaEr3 trigonal pyramids, and edges with three equivalent SLa2Er3 square pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Er3+ and four La3+ atoms. In the sixth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent La3+ atoms to form distorted SLa2Er3 square pyramids that share corners with three equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with two equivalent SLa2Er2 trigonal pyramids, edges with four equivalent SLa2Er3 square pyramids, and edges with three equivalent SLa2Er2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two equivalent Er3+ and three La3+ atoms to form distorted SLa3Er2 trigonal bipyramids that share corners with four SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with three SLaEr3 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, an edgeedge with one SLa2Er2 tetrahedra, and edges with two equivalent SLa3Er2 trigonal bipyramids. In the eighth S2- site, S2- is bonded to two Er3+ and two equivalent La3+ atoms to form SLa2Er2 tetrahedra that share corners with six SLa4Er square pyramids, corners with two equivalent SLa2Er2 tetrahedra, corners with two equivalent SLa3Er2 trigonal bipyramids, corners with four SLaEr3 trigonal pyramids, an edgeedge with one SLa4Er square pyramid, and an edgeedge with one SLa3Er2 trigonal bipyramid. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three La3+ atoms.