Materials Data on Gd3CuSnS7 by Materials Project

Abstract

Gd3CuSnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with six equivalent GdS7 pentagonal bipyramids, corners with two equivalent SnS4 tetrahedra, edges with four equivalent GdS7 pentagonal bipyramids, and an edgeedge with one SnS4 tetrahedra. There are a spread of Gd–S bond distances ranging from 2.75–3.08 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.23 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six equivalent GdS7 pentagonal bipyramids and edges with three equivalent GdS7 pentagonal bipyramids. There are one shorter (2.39 Å) and three longer (2.42 Å) Sn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Gd3+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Cu1+ atom.