Materials Data on Sr4Co(IrO4)3 by Materials Project

Abstract

Sr4Co(IrO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 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 eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.82 Å. There are three inequivalent Ir+4.67+ sites. In the first Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. In the second Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are two shorter (1.95 Å) and four longer (2.05 Å) Ir–O bond lengths. In the third Ir+4.67+ site, Ir+4.67+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent IrO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ir–O bond distances ranging from 1.97–2.03 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are two shorter (2.06 Å) and four longer (2.08 Å) Co–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ir+4.67+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir+4.67+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ir+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ir+4.67+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ir+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Ir+4.67+, and one Co2+ atom.