Materials Data on Li8Ni(O2F)2 by Materials Project

Abstract

Li8Ni(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one NiO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There is one shorter (1.88 Å) and one longer (1.90 Å) Li–O bond length. There is one shorter (1.94 Å) and one longer (1.99 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one NiO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Li–O bond distances ranging from 1.88–2.09 Å. The Li–F bond length is 1.93 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent NiO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one NiO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. The Li–F bond length is 1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. There are one shorter (2.43 Å) and one longer (2.62 Å) Li–F bond lengths. Ni2+ is bonded to four O2- and two equivalent F1- atoms to form NiO4F2 octahedra that share corners with twelve LiO2F2 tetrahedra and edges with six LiO2F2 tetrahedra. There are two shorter (2.08 Å) and two longer (2.14 Å) Ni–O bond lengths. Both Ni–F bond lengths are 2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ni2+ atom. F1- is bonded in a 7-coordinate geometry to six Li1+ and one Ni2+ atom.