Materials Data on Er4In5S13 by Materials Project

Abstract

Er4In5S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.79–3.08 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four equivalent InS6 octahedra and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Er–S bond distances ranging from 2.81–2.87 Å. There are three inequivalent In+2.80+ sites. In the first 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 54°. There are two shorter (2.48 Å) and four longer (2.81 Å) In–S bond lengths. In the second In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, and edges with three equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of In–S bond distances ranging from 2.59–2.75 Å. In the third In+2.80+ site, In+2.80+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.48–3.15 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Er3+ and two equivalent In+2.80+ atoms to form distorted SEr2In2 tetrahedra that share corners with seven SEr2In2 tetrahedra and edges with two equivalent SEr4In trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Er3+ and two In+2.80+ atoms to form SEr2In2 tetrahedra that share corners with eight SEr2In2 tetrahedra, corners with three equivalent SEr4In trigonal bipyramids, and an edgeedge with one SEr4In trigonal bipyramid. In the third S2- site, S2- is bonded in a square co-planar geometry to four equivalent In+2.80+ atoms. In the fourth S2- site, S2- is bonded to four Er3+ and one In+2.80+ atom to form distorted SEr4In trigonal bipyramids that share corners with three equivalent SEr2In2 tetrahedra, edges with five SEr2In2 tetrahedra, and edges with two equivalent SEr4In trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Er3+ and one In+2.80+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Er3+ and three In+2.80+ atoms. In the seventh S2- site, S2- is bonded to one Er3+ and three In+2.80+ atoms to form distorted SErIn3 tetrahedra that share corners with six SEr2In2 tetrahedra and edges with two equivalent SEr4In trigonal bipyramids.