Materials Data on LiErO2 by Materials Project

Abstract

LiErO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. Er3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ErO6 octahedra. The corner-sharing octahedra tilt angles range from 17–30°. There are a spread of Er–O bond distances ranging from 2.20–2.32 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 Er3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Er3 square pyramids.