Materials Data on Li3MnF7 by Materials Project
Li3MnF7 crystallizes in the triclinic P1 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 distorted LiF4 trigonal pyramids that share corners with three MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Li–F bond distances ranging from 1.80–2.04 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 1.82–2.59 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 1.80–2.52 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.78–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Li–F bond distances ranging from 1.76–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Li–F bond distances ranging from 1.96–2.02 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with three LiF4 tetrahedra and corners with two equivalent LiF4 trigonal pyramids. There are a spread of Mn–F bond distances ranging from 1.81–1.88 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four LiF4 tetrahedra and a cornercorner with one LiF4 trigonal pyramid. There are a spread of Mn–F bond distances ranging from 1.80–1.89 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn4+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Li1+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Mn4+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn4+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Mn4+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn4+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Li1+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn4+ atom. In the twelfth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn4+ atom. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn4+ atom.