Materials Data on Er3GaS6 by Materials Project

Abstract

Er3GaS6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one GaS4 tetrahedra, edges with two equivalent ErS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. There are a spread of Er–S bond distances ranging from 2.71–3.01 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.66–2.94 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one ErS7 pentagonal bipyramid and an edgeedge with one ErS7 pentagonal bipyramid. 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 to four equivalent Er3+ and one Ga3+ atom to form distorted SEr4Ga trigonal bipyramids that share corners with four equivalent SEr4 tetrahedra, edges with two equivalent SEr4 tetrahedra, and edges with two equivalent SEr4Ga trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Ga3+ atom. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 tetrahedra that share corners with two equivalent SEr4 tetrahedra, corners with two equivalent SEr4Ga trigonal bipyramids, edges with three equivalent SEr4 tetrahedra, and an edgeedge with one SEr4Ga trigonal bipyramid. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ga3+ atom.