Materials Data on LaYS3 by Materials Project

Abstract

LaYS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four 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 2.93–3.07 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 2.88–3.37 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 2.92–3.03 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 2.93–3.17 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Y–S bond distances ranging from 2.65–2.83 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Y–S bond distances ranging from 2.67–2.84 Å. In the third Y3+ site, Y3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing YS7 pentagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.75–3.00 Å. In the fourth Y3+ site, Y3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing YS7 pentagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.74–2.99 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La3+ and two equivalent Y3+ atoms to form distorted SLa3Y2 trigonal bipyramids that share corners with six SLa4Y square pyramids, corners with two equivalent SLa2Y2 tetrahedra, corners with two equivalent SLa2Y2 trigonal pyramids, edges with four SLa4Y square pyramids, edges with four equivalent SLa3Y2 trigonal bipyramids, and an edgeedge with one SLa2Y2 trigonal pyramid. In the second S2- site, S2- is bonded to two La3+ and two equivalent Y3+ atoms to form distorted SLa2Y2 trigonal pyramids that share corners with two equivalent SLa4Y square pyramids, corners with two equivalent SLa2Y2 tetrahedra, corners with six SLa3Y2 trigonal bipyramids, corners with two equivalent SLa2Y2 trigonal pyramids, edges with two equivalent SLa4Y square pyramids, and edges with three SLa3Y2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Y3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Y3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent La3+ and three equivalent Y3+ atoms to form distorted SLa2Y3 trigonal bipyramids that share corners with four equivalent SLa4Y square pyramids, corners with two equivalent SLa4Y trigonal bipyramids, corners with two equivalent SLa2Y2 trigonal pyramids, edges with five SLa2Y3 trigonal bipyramids, and a faceface with one SLa4Y square pyramid. In the sixth S2- site, S2- is bonded to four La3+ and one Y3+ atom to form distorted SLa4Y square pyramids that share corners with two equivalent SLa2Y3 square pyramids, a cornercorner with one SLa2Y2 tetrahedra, corners with six SLa3Y2 trigonal bipyramids, edges with three SLa4Y square pyramids, edges with five SLa3Y2 trigonal bipyramids, and edges with two equivalent SLa2Y2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two equivalent La3+ and two Y3+ atoms to form distorted SLa2Y2 tetrahedra that share corners with six SLa4Y square pyramids, corners with two equivalent SLa2Y2 tetrahedra, corners with four SLa3Y2 trigonal bipyramids, corners with two equivalent SLa2Y2 trigonal pyramids, an edgeedge with one SLa4Y square pyramid, and an edgeedge with one SLa4Y trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one La3+ and four Y3+ atoms. In the ninth S2- site, S2- is bonded to four La3+ and one Y3+ atom to form distorted SLa4Y trigonal bipyramids that share corners with four SLa4Y square pyramids, corners with two equivalent SLa2Y2 tetrahedra, corners with two equivalent SLa4Y trigonal bipyramids, corners with two equivalent SLa2Y2 trigonal pyramids, edges with two SLa4Y square pyramids, an edgeedge with one SLa2Y2 tetrahedra, edges with two equivalent SLa4Y trigonal bipyramids, and a faceface with one SLa4Y trigonal bipyramid. In the tenth S2- site, S2- is bonded to four La3+ and one Y3+ atom to form distorted SLa4Y trigonal bipyramids that share corners with four SLa4Y square pyramids, corners with four SLa2Y3 trigonal bipyramids, edges with two SLa4Y square pyramids, edges with three SLa2Y3 trigonal bipyramids, edges with two equivalent SLa2Y2 trigonal pyramids, and a faceface with one SLa4Y trigonal bipyramid. In the eleventh S2- site, S2- is bonded to four La3+ and one Y3+ atom to form distorted SLa4Y square pyramids that share corners with two equivalent SLa2Y2 tetrahedra, corners with eight SLa2Y3 trigonal bipyramids, corners with two equivalent SLa2Y2 trigonal pyramids, edges with two equivalent SLa4Y square pyramids, an edgeedge with one SLa2Y2 tetrahedra, edges with two SLa4Y trigonal bipyramids, and a faceface with one SLa2Y3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to two equivalent La3+ and three equivalent Y3+ atoms to form distorted SLa2Y3 square pyramids that share corners with two equivalent SLa4Y square pyramids, corners with three equivalent SLa2Y2 tetrahedra, corners with four equivalent SLa3Y2 trigonal bipyramids, edges with five SLa4Y square pyramids, and an edgeedge with one SLa3Y2 trigonal bipyramid.