Materials Data on LiLa4AlO8 by Materials Project

Abstract

LiLa4AlO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.97 Å) and two longer (2.29 Å) Li–O bond lengths. 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 2.32–2.75 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 2.46–2.76 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.84 Å) and two longer (2.16 Å) Al–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the second O2- site, O2- is bonded to five La3+ and one Al3+ atom to form distorted OLa5Al octahedra that share corners with seventeen OLiLa4Al octahedra, edges with two equivalent OLa5Al octahedra, and faces with four equivalent OLiLa4Al octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the third O2- site, O2- is bonded to one Li1+, four La3+, and one Al3+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Al octahedra. The corner-sharing octahedra tilt angles range from 0–50°.