Materials Data on La2MgNbO6 by Materials Project

Abstract

MgLa2NbO6 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 NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Nb–O bond distances ranging from 2.06–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Nb4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Nb4+ atom. In the third O2- site, O2- is bonded to one Mg2+, two equivalent La3+, and one Nb4+ atom to form distorted corner-sharing OLa2MgNb tetrahedra.