Materials Data on LiLa2MoO6 by Materials Project

Abstract

LiLa2MoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Li–O bond distances ranging from 2.15–2.25 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.96–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent La3+, and one Mo5+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent La3+, and one Mo5+ atom to form distorted corner-sharing OLiLa2Mo tetrahedra.