Materials Data on La9In5S21 by Materials Project

Abstract

La9In5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, corners with three LaS7 pentagonal bipyramids, corners with two InS4 tetrahedra, an edgeedge with one InS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of La–S bond distances ranging from 2.89–3.09 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 2.88–3.12 Å. In the third 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 2.87–3.15 Å. In the fourth 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 2.89–3.12 Å. In the fifth La3+ site, La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, corners with three LaS7 pentagonal bipyramids, corners with two InS4 tetrahedra, an edgeedge with one InS6 octahedra, and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of La–S bond distances ranging from 2.89–3.10 Å. In the sixth 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 2.89–3.11 Å. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two LaS7 pentagonal bipyramids and an edgeedge with one LaS7 pentagonal bipyramid. There are one shorter (2.43 Å) and three longer (2.49 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with two LaS7 pentagonal bipyramids and an edgeedge with one LaS7 pentagonal bipyramid. There are a spread of In–S bond distances ranging from 2.43–2.50 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.55 Å) and three longer (2.83 Å) In–S bond lengths. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.71 Å) In–S bond lengths. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.61 Å) and three longer (2.71 Å) In–S bond lengths. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with three equivalent LaS7 pentagonal bipyramids and a faceface with one InS6 octahedra. There are three shorter (2.55 Å) and three longer (2.83 Å) In–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three La3+ and one In3+ atom to form distorted SLa3In trigonal pyramids that share a cornercorner with one SLa3In2 square pyramid, corners with three SLa3In tetrahedra, edges with two equivalent SLa3In2 square pyramids, and edges with two equivalent SLa3In trigonal pyramids. In the second S2- site, S2- is bonded to three La3+ and two In3+ atoms to form distorted SLa3In2 square pyramids that share corners with three SLa3In tetrahedra, a cornercorner with one SLa3In trigonal pyramid, edges with two equivalent SLa3In trigonal pyramids, and faces with two equivalent SLa3In2 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one In3+ atom. In the fourth S2- site, S2- is bonded to three La3+ and one In3+ atom to form distorted SLa3In trigonal pyramids that share a cornercorner with one SLa3In2 square pyramid, corners with three SLa3In tetrahedra, edges with two equivalent SLa3In2 square pyramids, and edges with two equivalent SLa3In trigonal pyramids. In the fifth S2- site, S2- is bonded to three La3+ and two In3+ atoms to form distorted SLa3In2 square pyramids that share corners with three SLa3In tetrahedra, a cornercorner with one SLa3In trigonal pyramid, edges with two equivalent SLa3In trigonal pyramids, and faces with two equivalent SLa3In2 square pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one In3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the thirteenth S2- site, S2- is bonded to three La3+ and one In3+ atom to form SLa3In tetrahedra that share corners with three SLa3In2 square pyramids and corners with three SLa3In trigonal pyramids. In the fourteenth S2- site, S2- is bonded to three La3+ and one In3+ atom to form SLa3In tetrahedra that share corners with three SLa3In2 square pyramids and corners with three SLa3In trigonal pyramids.