Materials Data on La2NbNiO6 by Materials Project

Abstract

La2NbNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.87 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Nb–O bond distances ranging from 2.06–2.08 Å. Ni1+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are two shorter (2.09 Å) and four longer (2.11 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+, one Nb5+, and one Ni1+ atom to form distorted corner-sharing OLa2NbNi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Nb5+, and one Ni1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Nb5+, and one Ni1+ atom.