Materials Data on SrGdCuS3 by Materials Project

Abstract

SrGdCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share corners with six equivalent GdS6 octahedra, corners with three equivalent CuS4 tetrahedra, edges with four equivalent GdS6 octahedra, edges with two equivalent SrS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent SrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Sr–S bond distances ranging from 3.01–3.24 Å. Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with six equivalent SrS7 pentagonal bipyramids, edges with two equivalent GdS6 octahedra, edges with four equivalent SrS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Gd–S bond distances ranging from 2.74–2.79 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SrS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with four equivalent GdS6 octahedra, and edges with three equivalent SrS7 pentagonal bipyramids. There are two shorter (2.32 Å) and two longer (2.40 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Gd3+, and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu1+ atoms to form distorted SSr2Gd2Cu2 octahedra that share corners with two equivalent SSr2Gd2Cu2 octahedra, corners with four equivalent SSr2Gd2Cu square pyramids, edges with two equivalent SSr2Gd2Cu2 octahedra, and edges with three equivalent SSr2Gd2Cu square pyramids. The corner-sharing octahedral tilt angles are 6°. In the third S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and one Cu1+ atom to form distorted SSr2Gd2Cu square pyramids that share corners with four equivalent SSr2Gd2Cu2 octahedra, edges with three equivalent SSr2Gd2Cu2 octahedra, and edges with two equivalent SSr2Gd2Cu square pyramids. The corner-sharing octahedra tilt angles range from 47–85°.