Materials Data on SrCa3IrO6 by Materials Project

Abstract

SrCa3IrO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. There are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.37 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. There are four shorter (2.35 Å) and two longer (2.36 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.83 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.82 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one CaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.03–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Ca2+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four Ca2+, and one Ir4+ atom. In the third O2- site, O2- is bonded to one Sr2+, four Ca2+, and one Ir4+ atom to form distorted OSrCa4Ir octahedra that share corners with five OSrCa4Ir octahedra, edges with four OSrCa4Ir octahedra, and a faceface with one OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, four Ca2+, and one Ir4+ atom. In the fifth O2- site, O2- is bonded to one Sr2+, four Ca2+, and one Ir4+ atom to form distorted OSrCa4Ir octahedra that share corners with four OSrCa4Ir octahedra, edges with four OSrCa4Ir octahedra, and faces with two equivalent OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 1–53°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, three Ca2+, and one Ir4+ atom to form a mixture of distorted corner and face-sharing OSr2Ca3Ir octahedra. The corner-sharing octahedra tilt angles range from 31–66°.