Materials Data on SrLaCuS3 by Materials Project

Abstract

SrLaCuS3 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 four equivalent LaS7 pentagonal bipyramids, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SrS7 pentagonal bipyramids, edges with six equivalent LaS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 3.04–3.17 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, corners with four equivalent SrS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent LaS7 pentagonal bipyramids, edges with six equivalent SrS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.90–3.06 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid, corners with three equivalent SrS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with three equivalent SrS7 pentagonal bipyramids, and edges with four equivalent LaS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded to three equivalent Sr2+, two equivalent La3+, and one Cu1+ atom to form distorted edge-sharing SSr3La2Cu octahedra. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent La3+, and one Cu1+ atom.