Materials Data on Ho4In5S13 by Materials Project

Abstract

Ho4In5S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ho–S bond distances ranging from 2.80–3.09 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with four equivalent InS6 octahedra, corners with two equivalent InS5 tetrahedra, edges with two equivalent InS5 tetrahedra, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 65–73°. There are a spread of Ho–S bond distances ranging from 2.82–2.88 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 InS6 octahedra that share corners with four equivalent InS6 octahedra, corners with four equivalent InS5 tetrahedra, and edges with two equivalent 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 HoS7 pentagonal bipyramids, a cornercorner with one InS5 tetrahedra, 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 2.60–2.75 Å. In the third In+2.80+ site, In+2.80+ is bonded to five S2- atoms to form distorted InS5 tetrahedra that share corners with three InS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, corners with two equivalent InS5 tetrahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of In–S bond distances ranging from 2.48–3.16 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ho3+ and two equivalent In+2.80+ atoms to form distorted SHo2In2 tetrahedra that share corners with seven SHo2In2 tetrahedra and edges with two equivalent SHo4In trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ho3+ and two In+2.80+ atoms to form SHo2In2 tetrahedra that share corners with eight SHo2In2 tetrahedra, corners with three equivalent SHo4In trigonal bipyramids, and an edgeedge with one SHo4In 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 Ho3+ and one In+2.80+ atom to form distorted SHo4In trigonal bipyramids that share corners with three equivalent SHo2In2 tetrahedra, edges with five SHo2In2 tetrahedra, and edges with two equivalent SHo4In trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ho3+ and one In+2.80+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ho3+ and three In+2.80+ atoms. In the seventh S2- site, S2- is bonded to one Ho3+ and three In+2.80+ atoms to form distorted SHoIn3 tetrahedra that share corners with six SHo2In2 tetrahedra and edges with two equivalent SHo4In trigonal bipyramids.