Materials Data on LiCe2HO3 by Materials Project

Abstract

LiCe2HO3 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1- and four O2- atoms to form corner-sharing LiH2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Li–H bond lengths are 1.75 Å. There are two shorter (1.88 Å) and two longer (2.22 Å) Li–O bond lengths. Ce3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both Ce–H bond lengths are 2.55 Å. There are a spread of Ce–O bond distances ranging from 2.32–2.61 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ce3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Ce3+ atoms to form distorted OLi2Ce4 octahedra that share corners with fourteen OLi2Ce4 octahedra, edges with two equivalent OLi2Ce4 octahedra, and faces with four equivalent OLiCe5 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Ce3+ atoms to form distorted OLiCe5 octahedra that share corners with eleven OLi2Ce4 octahedra, edges with eight equivalent OLiCe5 octahedra, and faces with two equivalent OLi2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.