Materials Data on LiLa4CoO8 by Materials Project

Abstract

LiLa4CoO8 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and two longer (2.36 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 2.37–2.73 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 2.34–2.73 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.85 Å) and two longer (2.33 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form a mixture of distorted corner and edge-sharing OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the second O2- site, O2- is bonded to five La3+ and one Co3+ atom to form distorted OLa5Co octahedra that share corners with five equivalent OLa5Co octahedra and edges with eight OLiLa5 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Co3+ atom.