Materials Data on LiAlNi3O5 by Materials Project

Abstract

LiNi3AlO5 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. There are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ni–O bond distances ranging from 2.06–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are four shorter (2.07 Å) and two longer (2.14 Å) Ni–O bond lengths. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with seven NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are two shorter (2.09 Å) and four longer (2.12 Å) Ni–O bond lengths. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent AlO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.06 Å) and four longer (2.18 Å) Ni–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four NiO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Al–O bond distances ranging from 1.92–1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ni2+ atoms to form a mixture of edge and corner-sharing ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to one Li1+, four Ni2+, and one Al3+ atom to form OLiAlNi4 octahedra that share corners with six OLiAlNi4 octahedra and edges with twelve ONi6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to two equivalent Li1+, two Ni2+, and two equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi2Al2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°.