Materials Data on LiLaO2 by Materials Project

Abstract

LiLaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. La3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of La–O bond distances ranging from 2.35–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLiLa3 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent La3+ atoms.