Materials Data on Sr4Zn(IrO4)3 by Materials Project

Abstract

Sr4Zn(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 2.48–2.84 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 2.48–2.81 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 24–28°. There are a spread of Ir–O bond distances ranging from 2.04–2.07 Å. 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 ZnO6 octahedra and corners with four equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ir–O bond distances ranging from 1.95–2.06 Å. 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 ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (1.97 Å) and two longer (2.03 Å) Ir–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six IrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are four shorter (2.09 Å) and two longer (2.10 Å) Zn–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 Zn2+ 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 Zn2+ 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 Zn2+ atom.