Materials Data on Li3Mn2F7 by Materials Project
Li3Mn2F7 is beta indium sulfide-derived structured and 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 in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.14 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.14 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra and edges with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–F bond distances ranging from 1.99–2.37 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra and edges with four MnF6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–F bond distances ranging from 1.99–2.37 Å. In the fifth 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 1.81–2.15 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.14 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three equivalent MnF6 octahedra, an edgeedge with one MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Mn–F bond distances ranging from 2.05–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three equivalent MnF6 octahedra, an edgeedge with one MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Mn–F bond distances ranging from 2.05–2.36 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three equivalent MnF6 octahedra, an edgeedge with one MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Mn–F bond distances ranging from 2.05–2.33 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with three equivalent MnF6 octahedra, an edgeedge with one MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Mn–F bond distances ranging from 2.05–2.33 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. 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 to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 trigonal pyramids. In the ninth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 trigonal pyramids. 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 to two Li1+ and two Mn2+ atoms to form corner-sharing FLi2Mn2 tetrahedra. In the twelfth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the thirteenth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 trigonal pyramids. In the fourteenth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form corner-sharing FLi2Mn2 tetrahedra.