Materials Data on LiNiAsO4 by Materials Project

Abstract

LiNi(AsO4) is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent AsO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Li–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent AsO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent LiO6 octahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni2+, and one As5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ni2+, and one As5+ atom.