Materials Data on LaYbS3 by Materials Project

Abstract

YbLaS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent LaS8 hexagonal bipyramids, and edges with two equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.74–2.87 Å. In the second Yb3+ site, Yb3+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with two equivalent LaS8 hexagonal bipyramids, corners with two equivalent YbS6 octahedra, edges with two equivalent LaS8 hexagonal bipyramids, edges with four equivalent YbS7 pentagonal bipyramids, and a faceface with one LaS8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Yb–S bond distances ranging from 2.71–3.11 Å. In the third Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent LaS8 hexagonal bipyramids, a cornercorner with one YbS6 octahedra, and edges with four equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Yb–S bond distances ranging from 2.71–2.89 Å. There are three inequivalent La3+ sites. In the first 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 2.86–3.18 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 2.96–2.99 Å. In the third La3+ site, La3+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share corners with two equivalent YbS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, faces with two equivalent LaS8 hexagonal bipyramids, and a faceface with one YbS7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of La–S bond distances ranging from 2.87–3.05 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb3+ and one La3+ atom to form distorted SLaYb3 trigonal pyramids that share corners with two equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with three SLaYb3 trigonal pyramids, and edges with two equivalent SLa4Yb square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Yb3+ and four La3+ atoms. In the third S2- site, S2- is bonded to two equivalent Yb3+ and three La3+ atoms to form distorted SLa3Yb2 trigonal bipyramids that share corners with four SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, corners with three SLaYb3 trigonal pyramids, an edgeedge with one SLa4Yb square pyramid, an edgeedge with one SLa2Yb2 tetrahedra, and edges with two equivalent SLa3Yb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent La3+ atoms to form distorted SLa2Yb3 square pyramids that share corners with three equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with two equivalent SLa2Yb2 trigonal pyramids, edges with four equivalent SLa2Yb3 square pyramids, and edges with three equivalent SLa2Yb2 trigonal pyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three La3+ atoms. In the sixth S2- site, S2- is bonded to one Yb3+ and four La3+ atoms to form distorted SLa4Yb square pyramids that share corners with three equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with two equivalent SLa2Yb2 trigonal pyramids, edges with two equivalent SLa4Yb square pyramids, an edgeedge with one SLa2Yb2 tetrahedra, an edgeedge with one SLa3Yb2 trigonal bipyramid, and edges with two equivalent SLaYb3 trigonal pyramids. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent La3+ atoms. In the eighth S2- site, S2- is bonded to two Yb3+ and two equivalent La3+ atoms to form SLa2Yb2 tetrahedra that share corners with six SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, corners with two equivalent SLa3Yb2 trigonal bipyramids, corners with four SLaYb3 trigonal pyramids, an edgeedge with one SLa4Yb square pyramid, and an edgeedge with one SLa3Yb2 trigonal bipyramid. In the ninth S2- site, S2- is bonded to two equivalent Yb3+ and two La3+ atoms to form distorted SLa2Yb2 trigonal pyramids that share corners with four SLa2Yb3 square pyramids, corners with two equivalent SLa2Yb2 tetrahedra, a cornercorner with one SLa3Yb2 trigonal bipyramid, corners with three SLaYb3 trigonal pyramids, and edges with three equivalent SLa2Yb3 square pyramids.