Materials Data on LiMn2F7 by Materials Project

Abstract

LiMn2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.89–2.00 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–F bond distances ranging from 1.83–2.33 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with three MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–F bond distances ranging from 1.83–2.44 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. 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 bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to three Mn3+ atoms.