Materials Data on Dy3GaS6 by Materials Project

Abstract

Dy3GaS6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with five DyS7 pentagonal bipyramids, corners with three equivalent GaS4 tetrahedra, edges with five DyS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one DyS7 pentagonal bipyramid. There are a spread of Dy–S bond distances ranging from 2.68–2.97 Å. In the second Dy3+ site, Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share corners with two equivalent DyS7 pentagonal bipyramids, a cornercorner with one GaS4 tetrahedra, edges with eight DyS7 pentagonal bipyramids, and an edgeedge with one GaS4 tetrahedra. There are a spread of Dy–S bond distances ranging from 2.74–2.99 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with seven DyS7 pentagonal bipyramids and edges with three DyS7 pentagonal bipyramids. There are three shorter (2.29 Å) and one longer (2.34 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to four Dy3+ atoms to form SDy4 tetrahedra that share corners with two equivalent SDy4 tetrahedra, corners with two equivalent SDy4Ga trigonal bipyramids, edges with three equivalent SDy4 tetrahedra, and an edgeedge with one SDy4Ga trigonal bipyramid. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded to four equivalent Dy3+ and one Ga3+ atom to form distorted SDy4Ga trigonal bipyramids that share corners with four equivalent SDy4 tetrahedra, edges with two equivalent SDy4 tetrahedra, and edges with two equivalent SDy4Ga trigonal bipyramids.