Materials Data on Ho3GaS6 by Materials Project

Abstract

Ho3GaS6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with five HoS7 pentagonal bipyramids, corners with three equivalent GaS4 tetrahedra, edges with five HoS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one HoS7 pentagonal bipyramid. There are a spread of Ho–S bond distances ranging from 2.66–2.96 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent HoS7 pentagonal bipyramids, a cornercorner with one GaS4 tetrahedra, edges with eight HoS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. There are a spread of Ho–S bond distances ranging from 2.72–2.98 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with seven HoS7 pentagonal bipyramids and edges with three HoS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.28–2.34 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to four Ho3+ atoms to form SHo4 tetrahedra that share corners with six SHo3Ga tetrahedra, corners with two equivalent SHo4Ga trigonal bipyramids, edges with three equivalent SHo4 tetrahedra, and an edgeedge with one SHo4Ga trigonal bipyramid. In the third S2- site, S2- is bonded to three Ho3+ and one Ga3+ atom to form distorted SHo3Ga tetrahedra that share corners with eight equivalent SHo4 tetrahedra, a cornercorner with one SHo4Ga trigonal bipyramid, and edges with two equivalent SHo4Ga trigonal bipyramids. In the fourth S2- site, S2- is bonded to four equivalent Ho3+ and one Ga3+ atom to form distorted SHo4Ga trigonal bipyramids that share corners with five SHo3Ga tetrahedra, edges with four SHo3Ga tetrahedra, and edges with two equivalent SHo4Ga trigonal bipyramids.