Materials Data on Li2MnF5 by Materials Project

Abstract

Li2MnF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight LiF5 square pyramids and edges with two equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.84–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom.