Materials Data on LiMn2F5 by Materials Project

Abstract

LiMn2F5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.38 Å. Mn2+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of Mn–F bond distances ranging from 2.09–2.30 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three equivalent Mn2+ atoms to form distorted FLiMn3 trigonal pyramids that share a cornercorner with one FLi2Mn2 tetrahedra, corners with three equivalent FLiMn3 trigonal pyramids, edges with two equivalent FLi2Mn2 tetrahedra, and edges with two equivalent FLiMn3 trigonal pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two equivalent FLi2Mn2 tetrahedra, corners with two equivalent FLiMn3 trigonal pyramids, and edges with four equivalent FLiMn3 trigonal pyramids.