Materials Data on LiMnF4 by Materials Project

Abstract

LiMnF4 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Mn–F bond distances ranging from 1.86–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms.