Materials Data on Ca2MnNbO6 by Materials Project

Abstract

Ca2NbMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are four shorter (2.00 Å) and two longer (2.04 Å) Nb–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Nb5+, and one Mn3+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Nb5+, and one Mn3+ atom to form distorted corner-sharing OCa2MnNb tetrahedra.