Materials Data on Li5Ni2O2F5 by Materials Project

Abstract

Li5Ni2O2F5 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share a cornercorner with one NiO5F octahedra, corners with five LiOF5 octahedra, edges with four equivalent NiO5F octahedra, and edges with eight LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Li–O bond length is 2.07 Å. There are one shorter (2.06 Å) and four longer (2.07 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one NiO5F octahedra, corners with five equivalent LiF6 octahedra, and edges with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–F bond distances ranging from 2.01–2.07 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiOF5 octahedra and edges with twelve LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.07 Å) Li–F bond lengths. Ni2+ is bonded to five equivalent O2- and one F1- atom to form NiO5F octahedra that share corners with two LiOF5 octahedra, corners with four equivalent NiO5F octahedra, edges with four equivalent LiOF5 octahedra, and edges with eight equivalent NiO5F octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.07 Å) and one longer (2.11 Å) Ni–O bond lengths. The Ni–F bond length is 2.17 Å. O2- is bonded to one Li1+ and five equivalent Ni2+ atoms to form OLiNi5 octahedra that share corners with two FLi5Ni octahedra, corners with four equivalent OLiNi5 octahedra, edges with four equivalent FLi5Ni octahedra, and edges with eight equivalent OLiNi5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Ni2+ atom to form FLi5Ni octahedra that share a cornercorner with one OLiNi5 octahedra, corners with five FLi5Ni octahedra, edges with four equivalent OLiNi5 octahedra, and edges with eight FLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLiNi5 octahedra, corners with five equivalent FLi6 octahedra, and edges with twelve FLi5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six FLi5Ni octahedra and edges with twelve FLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.