Materials Data on Sr2CaIrO6 by Materials Project

Abstract

Sr2CaIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are four shorter (2.30 Å) and two longer (2.32 Å) Ca–O bond lengths. Ir is bonded to six O atoms to form IrO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ir–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, one Ca, and one Ir atom to form distorted corner-sharing OSr2CaIr tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Sr, one Ca, and one Ir atom.