Materials Data on LiLaO2 by Materials Project
LiLaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal pyramids that share corners with four equivalent LaO7 pentagonal bipyramids, corners with two equivalent LiO5 trigonal pyramids, edges with five equivalent LaO7 pentagonal bipyramids, edges with three equivalent LiO5 trigonal pyramids, and a faceface with one LaO7 pentagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.82 Å. La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with four equivalent LaO7 pentagonal bipyramids, corners with four equivalent LiO5 trigonal pyramids, edges with seven equivalent LaO7 pentagonal bipyramids, edges with five equivalent LiO5 trigonal pyramids, and a faceface with one LiO5 trigonal pyramid. There are a spread of La–O bond distances ranging from 2.44–2.57 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent La3+ atoms to form a mixture of distorted face, edge, and corner-sharing OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Li1+ and three equivalent La3+ atoms.