Materials Data on LiNi2OF3 by Materials Project

Abstract

LiNi2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.83 Å. There is two shorter (1.95 Å) and one longer (1.96 Å) Li–F bond length. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to two equivalent O2- and four F1- atoms to form NiO2F4 octahedra that share corners with four equivalent NiOF5 octahedra and edges with four NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. Both Ni–O bond lengths are 1.93 Å. There are two shorter (2.18 Å) and two longer (2.19 Å) Ni–F bond lengths. In the second Ni2+ site, Ni2+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. The Ni–O bond length is 1.95 Å. There are a spread of Ni–F bond distances ranging from 2.06–2.17 Å. O2- is bonded to one Li1+ and three Ni2+ atoms to form corner-sharing OLiNi3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ni2+ atoms.