Materials Data on LiMnF5 by Materials Project

Abstract

LiMnF5 crystallizes in the orthorhombic Pnma 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. The corner-sharing octahedra tilt angles range from 26–35°. There is three shorter (1.91 Å) and one longer (1.93 Å) Li–F bond length. Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–F bond distances ranging from 1.82–1.92 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom.