Materials Data on LiMnF5 by Materials Project

Abstract

LiMnF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–1.98 Å. Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mn–F bond distances ranging from 1.79–1.95 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom.