Materials Data on Nd2MnNiO6 by Materials Project

Abstract

Nd2NiMnO6 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 2.37–2.73 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ni–O bond distances ranging from 2.05–2.08 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 Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded to two equivalent Nd3+, one Mn2+, and one Ni4+ atom to form distorted corner-sharing ONd2MnNi tetrahedra.