Materials Data on Li2MnF4 by Materials Project

Abstract

Li2MnF4 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.96 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.92 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.61 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.03–2.52 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the sixth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted corner-sharing FLi2Mn2 tetrahedra. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the eighth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted corner-sharing FLi2Mn2 tetrahedra.