Materials Data on Li3MnF6 by Materials Project

Li3MnF6 is Ilmenite-like structured and crystallizes in the triclinic P-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 1.93–2.52 Å. In the second 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 1.95–2.37 Å. In the third 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 1.99–2.28 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 1.86–2.03 Å. In the second Mn3+ site, Mn3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 1.86–2.02 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of edge and corner-sharing FLi3Mn trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn tetrahedra.