Materials Data on Li3MnF5 by Materials Project

Abstract

Li3MnF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.26 Å. Mn2+ is bonded to seven F1- atoms to form distorted edge-sharing MnF7 pentagonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.08–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted corner-sharing FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom.