Materials Data on LiMn2OF5 by Materials Project

Abstract

LiMn2OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–63°. The Li–O bond length is 2.22 Å. There are a spread of Li–F bond distances ranging from 1.98–2.28 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form distorted LiOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. The Li–O bond length is 2.14 Å. There are a spread of Li–F bond distances ranging from 1.98–2.26 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to one O2- and five F1- atoms to form MnOF5 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 43–56°. The Mn–O bond length is 1.89 Å. There are a spread of Mn–F bond distances ranging from 1.96–2.09 Å. In the second Mn3+ site, Mn3+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with two equivalent MnO2F4 octahedra, corners with six LiOF5 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. The Mn–O bond length is 1.88 Å. There are a spread of Mn–F bond distances ranging from 1.93–2.17 Å. In the third Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form distorted MnO2F4 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six MnOF5 octahedra, and edges with two equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There is one shorter (1.83 Å) and one longer (1.86 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.92–2.37 Å. In the fourth Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnOF5 octahedra, corners with six LiOF5 octahedra, and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Mn–F bond distances ranging from 2.03–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. There are ten 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 Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two 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 Mn3+ atoms. 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 3-coordinate geometry to one Li1+ and two Mn3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms.