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DOE OSTI2020

Materials Data on Li2Mn3F8 by Materials Project

Li2Mn3F8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with six equivalent MnF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.33 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is one shorter (1.95 Å) and three longer (2.04 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with four equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3F8 by Materials Project

Li2Mn3F8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Li–F bond distances ranging from 1.91–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with four MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.10–2.28 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with four equivalent MnF6 octahedra. There are four shorter (2.15 Å) and two longer (2.18 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3F8 by Materials Project

Li2Mn3F8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent MnF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–F bond distances ranging from 1.98–2.37 Å. There are three inequivalent Mn2+ sites. In the first 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 2.10–2.52 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent F1- atoms to form MnF4 tetrahedra that share corners with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. All Mn–F bond lengths are 2.02 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.15 Å) and four longer (2.54 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded to two equivalent 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 to one Li1+ and three Mn2+ atoms to form distorted FLiMn3 tetrahedra that share corners with eleven FLi2Mn2 tetrahedra and edges with two FLiMn3 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with eight FLi2Mn2 tetrahedra and edges with four FLiMn3 tetrahedra.

36 MATERIALS SCIENCE↗