Materials Data on LiMn2F7 by Materials Project

Abstract

LiMn2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.39 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Mn–F bond distances ranging from 1.83–2.21 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of distorted edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Mn–F bond distances ranging from 1.83–2.30 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn3+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Mn3+ atoms.