Materials Data on LiMn2F6 by Materials Project

Abstract

LiMn2F6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 2.02–2.45 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–F bond distances ranging from 2.06–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are four shorter (1.90 Å) and two longer (2.13 Å) Mn–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms.