Materials Data on Sm2MgIrO6 by Materials Project

Abstract

Sm2MgIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.75 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Ir–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Sm3+, and one Ir4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Sm3+, and one Ir4+ atom. In the third O2- site, O2- is bonded to one Mg2+, two equivalent Sm3+, and one Ir4+ atom to form distorted corner-sharing OSm2MgIr trigonal pyramids.