Materials Data on Nd2MnFeO6 by Materials Project

Abstract

Nd2MnFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.20 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn3+, and one Fe3+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, one Mn3+, and one Fe3+ atom to form distorted corner-sharing ONd2MnFe tetrahedra.