Materials Data on LiLa4NiO8 by Materials Project

Abstract

LiLa4NiO8 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 NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.93 Å) and two longer (2.32 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 2.40–2.74 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. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.85 Å) and two longer (2.28 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Ni3+ atom to form distorted OLa5Ni octahedra that share corners with seventeen OLiLa4Ni octahedra, edges with eight OLa5Ni octahedra, and faces with four equivalent OLiLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the second O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seventeen OLiLa4Ni octahedra, edges with eight OLa5Ni octahedra, and faces with four equivalent OLiLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the third O2- site, O2- is bonded to one Li1+, four La3+, and one Ni3+ atom to form a mixture of distorted face, edge, and corner-sharing OLiLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 0–51°.