Materials Data on Sr5Ir3O11 by Materials Project

Abstract

Sr5Ir3O11 is (La,Ba)CuO4-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first 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 2.45–2.87 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.02 Å. In the third 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 2.44–2.87 Å. In the fourth 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 2.44–2.87 Å. In the fifth 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 2.44–2.87 Å. There are three inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ir–O bond distances ranging from 1.99–2.08 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ir–O bond distances ranging from 1.99–2.06 Å. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ir–O bond distances ranging from 1.99–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms. In the fourth O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ir4+ atoms. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two Ir4+ atoms to form distorted OSr4Ir2 octahedra that share corners with six OSr5Ir octahedra and edges with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Ir4+ atom to form a mixture of distorted corner and edge-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 1–10°.