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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnF4 by Materials Project

MnF4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.76 Å) and four longer (1.91 Å) Mn–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnF4 by Materials Project

MnF4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two manganese, tetrafluoro- molecules. Mn4+ is bonded in a square co-planar geometry to four F1- atoms. There is three shorter (1.78 Å) and one longer (1.79 Å) Mn–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnF4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent MnF4 tetrahedra and edges with six LiF6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent MnF4 tetrahedra, and edges with seven LiF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–F bond distances ranging from 2.06–2.12 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent MnF4 tetrahedra and edges with six LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.01–2.14 Å. Mn2+ is bonded to four F1- atoms to form MnF4 tetrahedra that share corners with ten LiF6 octahedra and a cornercorner with one MnF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Mn–F bond distances ranging from 2.00–2.06 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share a cornercorner with one FLi5 square pyramid, corners with nine FLi3Mn trigonal pyramids, an edgeedge with one FLi5 square pyramid, and edges with two FLi3Mn trigonal pyramids. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn trigonal pyramids that share corners with two equivalent FLi5 square pyramids, corners with nine FLi3Mn trigonal pyramids, an edgeedge with one FLi5 square pyramid, and edges with two equivalent FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded to five Li1+ atoms to form FLi5 square pyramids that share corners with eight FLi3Mn trigonal pyramids, edges with two equivalent FLi5 square pyramids, and edges with six FLi3Mn trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with four equivalent MnF4 tetrahedra. All Li–F bond lengths are 1.91 Å. In the second Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with four equivalent MnF4 tetrahedra. All Li–F bond lengths are 1.88 Å. Mn2+ is bonded to four equivalent F1- atoms to form MnF4 tetrahedra that share corners with eight LiF4 tetrahedra. All Mn–F bond lengths are 2.03 Å. F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3F10 by Materials Project

Li4Mn3F10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share a cornercorner with one LiF4 tetrahedra, corners with two equivalent MnF4 tetrahedra, corners with three equivalent MnF5 trigonal bipyramids, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.93–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF5 trigonal bipyramids and corners with six equivalent MnF5 trigonal bipyramids. There is two shorter (1.88 Å) and two longer (1.95 Å) Li–F bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share a cornercorner with one MnF4 tetrahedra, corners with three equivalent LiF4 tetrahedra, corners with two equivalent MnF5 trigonal bipyramids, and corners with three equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to four F1- atoms to form MnF4 tetrahedra that share corners with two equivalent MnF5 trigonal bipyramids and corners with four equivalent LiF5 trigonal bipyramids. There are two shorter (2.00 Å) and two longer (2.03 Å) Mn–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted corner-sharing FLi3Mn tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two 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↗