Materials Data on La4In5S13 by Materials Project

Abstract

La4In5S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two 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 2.92–3.11 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 2.91–3.18 Å. There are three inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.50–3.09 Å. In the second In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of In–S bond distances ranging from 2.63–2.76 Å. In the third In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.48 Å) and four longer (2.83 Å) In–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two La3+ and two equivalent In+2.80+ atoms to form distorted SLa2In2 tetrahedra that share corners with two equivalent SLa4In square pyramids, corners with six SLa2In2 tetrahedra, a cornercorner with one SLaIn3 trigonal pyramid, edges with two equivalent SLa4In square pyramids, and edges with two equivalent SLa4In trigonal bipyramids. In the second S2- site, S2- is bonded to four La3+ and one In+2.80+ atom to form distorted SLa4In trigonal bipyramids that share corners with four equivalent SLa4In square pyramids, corners with three equivalent SLa2In2 tetrahedra, edges with two equivalent SLa4In square pyramids, edges with three SLa2In2 tetrahedra, edges with two equivalent SLa4In trigonal bipyramids, and edges with two equivalent SLaIn3 trigonal pyramids. In the third S2- site, S2- is bonded to four La3+ and one In+2.80+ atom to form distorted SLa4In square pyramids that share corners with five SLa2In2 tetrahedra, corners with four equivalent SLa4In trigonal bipyramids, corners with two equivalent SLaIn3 trigonal pyramids, edges with two equivalent SLa4In square pyramids, edges with three SLa2In2 tetrahedra, and edges with two equivalent SLa4In trigonal bipyramids. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent In+2.80+ atoms. In the fifth S2- site, S2- is bonded to two equivalent La3+ and two In+2.80+ atoms to form distorted SLa2In2 tetrahedra that share corners with three equivalent SLa4In square pyramids, corners with six SLa2In2 tetrahedra, corners with three equivalent SLa4In trigonal bipyramids, corners with two equivalent SLaIn3 trigonal pyramids, an edgeedge with one SLa4In square pyramid, and an edgeedge with one SLa4In trigonal bipyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three In+2.80+ atoms. In the seventh S2- site, S2- is bonded to one La3+ and three In+2.80+ atoms to form distorted SLaIn3 trigonal pyramids that share corners with two equivalent SLa4In square pyramids, corners with three SLa2In2 tetrahedra, corners with three equivalent SLaIn3 trigonal pyramids, and edges with two equivalent SLa4In trigonal bipyramids.