Materials Data on Li4Mn(OF)2 by Materials Project

Abstract

Li4Mn(OF)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted LiO2F2 trigonal pyramids that share corners with four equivalent LiO2F2 tetrahedra, corners with four equivalent MnO2F2 tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, edges with two equivalent LiO2F2 tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. Both Li–O bond lengths are 1.91 Å. Both Li–F bond lengths are 2.00 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted LiO2F2 tetrahedra that share corners with two equivalent LiO2F2 tetrahedra, corners with four equivalent MnO2F2 tetrahedra, corners with four equivalent LiO2F2 trigonal pyramids, an edgeedge with one LiO2F2 tetrahedra, and edges with two equivalent LiO2F2 trigonal pyramids. There is one shorter (1.94 Å) and one longer (1.96 Å) Li–O bond length. Both Li–F bond lengths are 2.02 Å. Mn2+ is bonded to two equivalent O2- and two equivalent F1- atoms to form MnO2F2 tetrahedra that share corners with eight equivalent LiO2F2 tetrahedra and corners with eight equivalent LiO2F2 trigonal pyramids. Both Mn–O bond lengths are 1.98 Å. Both Mn–F bond lengths are 2.24 Å. O2- is bonded to four Li1+ and one Mn2+ atom to form corner-sharing OLi4Mn trigonal bipyramids. F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom.