Materials Data on Ca2FeCuSO3 by Materials Project

Abstract

Ca2CuFeO3S crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ca–S bond lengths are 3.08 Å. All Ca–O bond lengths are 2.43 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.77 Å. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.91 Å) and four longer (1.97 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 Ca2+ and four equivalent Cu1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa5Fe octahedra. The corner-sharing octahedral tilt angles are 15°.