Materials Data on Li2NiF4 by Materials Project

Abstract

Li2NiF4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is two shorter (1.92 Å) and two longer (1.95 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four equivalent NiF6 octahedra. All Li–F bond lengths are 2.05 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, edges with two equivalent NiF6 octahedra, and edges with four equivalent LiF6 octahedra. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ni2+ atom.