Materials Data on Nd2MgIrO6 by Materials Project

Abstract

Nd2MgIrO6 is Orthorhombic Perovskite-derived structured and 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 octahedral tilt angles are 31°. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.03 Å) and four longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Ir4+ atom. In the second O2- site, O2- is bonded to one Mg2+, two equivalent Nd3+, and one Ir4+ atom to form distorted corner-sharing ONd2MgIr tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent Nd3+, and one Ir4+ atom.