Materials Data on LiLa4CuO8 by Materials Project

Abstract

LiLa4CuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–O bond distances ranging from 1.91–2.36 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.80 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.79 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.82–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Cu3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+ and four La3+ atoms to form distorted OLi2La4 octahedra that share corners with four OLiLa5 octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with four equivalent OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the third O2- site, O2- is bonded to four La3+ and two equivalent Cu3+ atoms to form distorted OLa4Cu2 octahedra that share corners with twelve OLiLa5 octahedra and edges with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seven OLi2La4 octahedra, edges with four equivalent OLiLa5 octahedra, and faces with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.