Materials Data on Li8NiO5F by Materials Project

Abstract

Li8NiO5F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent NiO4 tetrahedra, corners with ten LiO3F tetrahedra, edges with four LiO3F tetrahedra, and an edgeedge with one LiO3F trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. The Li–F bond length is 2.15 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with twelve LiO3F tetrahedra, corners with two equivalent LiO3F trigonal pyramids, an edgeedge with one NiO4 tetrahedra, and edges with three equivalent LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. The Li–F bond length is 2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent NiO4 tetrahedra, corners with six equivalent LiO3F tetrahedra, corners with three equivalent LiO3F trigonal pyramids, and edges with three equivalent LiO3F tetrahedra. There are three shorter (1.91 Å) and one longer (2.19 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to three equivalent O2- and one F1- atom to form distorted LiO3F trigonal pyramids that share corners with three equivalent NiO4 tetrahedra, corners with nine LiO3F tetrahedra, and edges with three equivalent LiO3F tetrahedra. All Li–O bond lengths are 1.88 Å. The Li–F bond length is 2.37 Å. Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with nine LiO3F tetrahedra, corners with three equivalent LiO3F trigonal pyramids, and edges with three equivalent LiO3F tetrahedra. There is three shorter (1.82 Å) and one longer (1.98 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Ni3+ atom to form OLi4Ni trigonal bipyramids that share a cornercorner with one OLi6Ni pentagonal bipyramid, corners with six equivalent OLi4Ni trigonal bipyramids, and an edgeedge with one OLi6Ni pentagonal bipyramid. In the second O2- site, O2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third O2- site, O2- is bonded to six Li1+ and one Ni3+ atom to form a mixture of distorted corner and edge-sharing OLi6Ni pentagonal bipyramids. F1- is bonded in a 7-coordinate geometry to seven Li1+ atoms.