Materials Data on Li2MnOF3 by Materials Project

Abstract

Li2MnOF3 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 three F1- atoms to form distorted LiOF3 trigonal pyramids that share corners with six equivalent MnO2F4 octahedra and corners with two equivalent LiOF3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 53–65°. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.87–2.66 Å. Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six equivalent LiOF3 trigonal pyramids and edges with two equivalent MnO2F4 octahedra. There is one shorter (1.85 Å) and one longer (2.01 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.21 Å. O2- is bonded to two Li1+ and two equivalent Mn3+ atoms to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent OLi2Mn2 tetrahedra, corners with four equivalent FLi2Mn2 tetrahedra, and an edgeedge with one FLi2Mn2 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to four Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded to two Li1+ and two equivalent Mn3+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two equivalent FLi2Mn2 tetrahedra, corners with four equivalent OLi2Mn2 tetrahedra, and an edgeedge with one OLi2Mn2 tetrahedra.