Materials Data on LiCoNiF6 by Materials Project

Abstract

LiCoNiF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent CoF6 octahedra, corners with four equivalent NiF6 octahedra, an edgeedge with one CoF6 octahedra, and an edgeedge with one NiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are two shorter (2.03 Å) and four longer (2.05 Å) Li–F bond lengths. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent NiF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one NiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Co–F bond distances ranging from 1.93–1.96 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CoF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–F bond distances ranging from 2.01–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Ni2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Co3+, and one Ni2+ atom.