Materials Data on Li4Mn7(OF7)2 by Materials Project

Abstract

Li4Mn7(OF7)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m 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 three F1- atoms to form LiOF3 tetrahedra that share corners with ten MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. The Li–O bond length is 2.06 Å. There are two shorter (2.01 Å) and one longer (2.13 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eleven MnF6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Li–F bond distances ranging from 1.93–1.99 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six LiOF3 tetrahedra and edges with five MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.09–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six LiOF3 tetrahedra and edges with four MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. In the third Mn2+ site, Mn2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with six LiOF3 tetrahedra and edges with six MnF6 octahedra. Both Mn–O bond lengths are 2.05 Å. All Mn–F bond lengths are 2.29 Å. In the fourth Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six LiOF3 tetrahedra and edges with six MnF6 octahedra. Both Mn–O bond lengths are 2.04 Å. There are two shorter (2.28 Å) and two longer (2.34 Å) Mn–F bond lengths. O2- is bonded to one Li1+ and three Mn2+ atoms to form corner-sharing OLiMn3 tetrahedra. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.