Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent MnF6 octahedra and edges with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There is two shorter (1.86 Å) and two longer (1.88 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four equivalent LiF4 tetrahedra, and edges with five equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mn–F bond distances ranging from 2.02–2.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to four equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn2+ atom.