Materials Data on LiMgCoF6 by Materials Project
LiMgCoF6 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 MgF6 octahedra, corners with four equivalent CoF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–F bond distances ranging from 2.03–2.11 Å. Mg2+ is bonded to six F1- atoms to form MgF6 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 Mg–F bond distances ranging from 2.00–2.05 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.91 Å) and four longer (1.96 Å) Co–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom.