Materials Data on LiLa2HO3 by Materials Project

Abstract

LiLa2HO3 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 1.79 Å. There are two shorter (1.90 Å) and two longer (2.29 Å) Li–O bond lengths. La3+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. Both La–H bond lengths are 2.59 Å. There are a spread of La–O bond distances ranging from 2.41–2.66 Å. H1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent La3+ atoms. 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 distorted OLi2La4 octahedra that share corners with fourteen OLi2La4 octahedra, edges with two equivalent OLi2La4 octahedra, and faces with four equivalent OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent La3+ atoms to form distorted OLiLa5 octahedra that share corners with eleven OLi2La4 octahedra, edges with eight equivalent OLiLa5 octahedra, and faces with two equivalent OLi2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.