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DOE OSTI2020

Materials Data on Li5LaO4 by Materials Project

Li5LaO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.29 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.96 Å. La3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one La3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one La3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one La3+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗