DOI: 10.17188/1306573
title: Materials Data on Li2MnF4 by Materials Project

description: Li2MnF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two MnF6 pentagonal pyramids, corners with four LiF4 tetrahedra, and an edgeedge with one MnF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.88–1.96 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 pentagonal pyramids, corners with three LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. There is two shorter (1.87 Å) and two longer (1.89 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent MnF6 pentagonal pyramids, corners with four LiF4 tetrahedra, and an edgeedge with one MnF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 pentagonal pyramids, corners with two LiF4 tetrahedra, and corners with two equivalent LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.89–1.92 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two MnF6 pentagonal pyramids, corners with four LiF4 tetrahedra, and an edgeedge with one MnF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 pentagonal pyramids, corners with three LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with eight LiF4 tetrahedra, an edgeedge with one LiF4 tetrahedra, an edgeedge with one LiF4 trigonal pyramid, and a faceface with one MnF6 pentagonal pyramid. There are a spread of Mn–F bond distances ranging from 2.07–2.37 Å. In the second Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mn–F bond distances ranging from 2.06–2.86 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with eight LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, an edgeedge with one LiF4 tetrahedra, and a faceface with one MnF6 pentagonal pyramid. There are a spread of Mn–F bond distances ranging from 2.06–2.35 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and two Mn2+ atoms. 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 in a 4-coordinate geometry to two Li1+ and two equivalent Mn2+ atoms. 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 in a 3-coordinate geometry to two Li1+ and two equivalent Mn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and two equivalent Mn2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted tetrahedral geometry to two Li1+ and two Mn2+ atoms.