DOI: 10.17188/1704892
title: Materials Data on La9In5Se21 by Materials Project

description: La9In5Se21 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 in a 7-coordinate geometry to seven Se2- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.24 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.50 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.29 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.25 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.47 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.33 Å. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.56–2.62 Å. In the second In3+ site, In3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.56–2.61 Å. In the third In3+ site, In3+ is bonded to six Se2- atoms to form face-sharing InSe6 octahedra. There are three shorter (2.75 Å) and three longer (2.85 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to six Se2- atoms to form distorted face-sharing InSe6 octahedra. There are three shorter (2.66 Å) and three longer (3.02 Å) In–Se bond lengths. In the fifth In3+ site, In3+ is bonded to six Se2- atoms to form distorted face-sharing InSe6 octahedra. There are three shorter (2.66 Å) and three longer (3.02 Å) In–Se bond lengths. In the sixth In3+ site, In3+ is bonded to six Se2- atoms to form face-sharing InSe6 octahedra. There are three shorter (2.75 Å) and three longer (2.84 Å) In–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. In the second Se2- site, Se2- is bonded to three La3+ and two In3+ atoms to form distorted SeLa3In2 square pyramids that share corners with three SeLa3In tetrahedra, a cornercorner with one SeLa3In trigonal pyramid, edges with two equivalent SeLa3In trigonal pyramids, and faces with two equivalent SeLa3In2 square pyramids. In the third Se2- site, Se2- is bonded to three La3+ and one In3+ atom to form distorted SeLa3In trigonal pyramids that share a cornercorner with one SeLa3In2 square pyramid, corners with three SeLa3In tetrahedra, edges with two equivalent SeLa3In2 square pyramids, and edges with two equivalent SeLa3In trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three La3+ and two In3+ atoms to form distorted SeLa3In2 square pyramids that share corners with three SeLa3In tetrahedra, a cornercorner with one SeLa3In trigonal pyramid, edges with two equivalent SeLa3In trigonal pyramids, and faces with two equivalent SeLa3In2 square pyramids. In the fifth Se2- site, Se2- is bonded to three La3+ and one In3+ atom to form distorted SeLa3In trigonal pyramids that share a cornercorner with one SeLa3In2 square pyramid, corners with three SeLa3In tetrahedra, edges with two equivalent SeLa3In2 square pyramids, and edges with two equivalent SeLa3In trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. In the seventh Se2- site, Se2- is bonded to three La3+ and one In3+ atom to form SeLa3In tetrahedra that share corners with three SeLa3In2 square pyramids and corners with three SeLa3In trigonal pyramids. In the eighth Se2- site, Se2- is bonded to three La3+ and one In3+ atom to form SeLa3In tetrahedra that share corners with three SeLa3In2 square pyramids and corners with three SeLa3In trigonal pyramids. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom.