Materials Data on LiMn2OF5 by Materials Project

Abstract

LiMn2OF5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. The Li–O bond length is 2.20 Å. There are a spread of Li–F bond distances ranging from 1.98–2.20 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six MnO2F4 octahedra, and edges with two equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is one shorter (1.86 Å) and one longer (1.87 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnO2F4 octahedra, corners with six equivalent LiOF5 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mn–F bond distances ranging from 1.95–2.18 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. 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 Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms.