Materials Data on LiMn3F10 by Materials Project

Abstract

LiMn3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.84 Å) and two longer (1.88 Å) Li–F bond length. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Mn–F bond distances ranging from 1.84–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of Mn–F bond distances ranging from 1.83–2.08 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Mn–F bond distances ranging from 1.87–2.22 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn3+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms.