Materials Data on Nd2MnCoO6 by Materials Project

Abstract

Nd2CoMnO6 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 2.37–2.72 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There is four shorter (1.95 Å) and two longer (1.97 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Co–O bond distances ranging from 2.05–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+, one Mn2+, and one Co4+ atom to form distorted corner-sharing ONd2MnCo tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Co4+ atom.