Materials Data on LiMnF5 by Materials Project

Abstract

LiMnF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two LiMnF5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.88 Å) and one longer (1.91 Å) Li–F bond length. Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–F bond distances ranging from 1.77–1.97 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. 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 150 degrees geometry to two equivalent Mn4+ atoms.