Materials Data on Sr2FeCuSO3 by Materials Project

Abstract

Sr2CuFeO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Sr–S bond lengths are 3.16 Å. All Sr–O bond lengths are 2.56 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.81 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.92 Å) and four longer (2.00 Å) Fe–O bond length. Cu1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.43 Å. S2- is bonded in a 8-coordinate geometry to four equivalent Sr2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with sixteen OSr5Fe octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with eight OSr5Fe octahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with six OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 19–55°.