Materials Data on LiLuO2 by Materials Project

Abstract

LiLuO2 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Lu–O bond distances ranging from 2.17–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Lu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Lu3 square pyramids.