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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. All Li–F bond lengths are 1.84 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. All Li–F bond lengths are 1.84 Å. Mn2+ is bonded to six F1- atoms to form edge-sharing MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.13–2.17 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 trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.

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 monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.43 Å. Mn2+ is bonded to six F1- atoms to form edge-sharing MnF6 octahedra. There are two shorter (2.14 Å) and four longer (2.16 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent MnF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.85–2.05 Å. Mn2+ is bonded to five F1- atoms to form distorted MnF5 trigonal bipyramids that share corners with eight LiF4 tetrahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Mn–F bond distances ranging from 2.00–2.51 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids, corners with four equivalent MnF5 trigonal bipyramids, an edgeedge with one LiF5 square pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.91–2.30 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids, a cornercorner with one LiF5 trigonal bipyramid, a cornercorner with one MnF5 trigonal bipyramid, an edgeedge with one LiF5 square pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.93–2.12 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 1.90–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share a cornercorner with one LiF5 square pyramid, a cornercorner with one MnF5 trigonal bipyramid, edges with two LiF5 square pyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.92–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.04–2.71 Å. In the second Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share corners with five LiF5 square pyramids, a cornercorner with one LiF5 trigonal bipyramid, and corners with two equivalent MnF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.04–2.19 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing FLi3Mn tetrahedra. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Li–F bond distances ranging from 2.00–2.17 Å. Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are two shorter (2.14 Å) and four longer (2.22 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Li1+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two equivalent FLi2Mn2 tetrahedra, corners with ten equivalent FLi3Mn2 trigonal bipyramids, and edges with two equivalent FLi3Mn2 trigonal bipyramids. In the third F1- site, F1- is bonded to three equivalent Li1+ and two equivalent Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with five equivalent FLi2Mn2 tetrahedra, corners with two equivalent FLi3Mn2 trigonal bipyramids, an edgeedge with one FLi2Mn2 tetrahedra, and edges with five equivalent FLi3Mn2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There is two shorter (1.87 Å) and two longer (1.97 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–F bond distances ranging from 1.87–1.98 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 twelve LiF4 tetrahedra and edges with two equivalent MnF6 octahedra. There are two shorter (2.08 Å) and four longer (2.20 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent MnF6 octahedra. There are two shorter (2.08 Å) and four longer (2.20 Å) Mn–F bond lengths. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are six 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 1.93–2.55 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (2.00 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There is two shorter (1.87 Å) and two longer (2.04 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.67 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with two MnF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–69°. There are a spread of Li–F bond distances ranging from 1.88–1.97 Å. In the sixth 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 1.92–2.49 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two equivalent LiF4 trigonal pyramids and an edgeedge with one MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.09–2.28 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent LiF4 trigonal pyramids and an edgeedge with one MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.33 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.02–2.61 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form corner-sharing FLi3Mn tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form corner-sharing FLi3Mn tetrahedra. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 crystallizes in the monoclinic P2_1/c 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 LiF4 tetrahedra that share corners with two MnF6 pentagonal pyramids, corners with four LiF4 tetrahedra, and an edgeedge with one MnF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.88–1.96 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 pentagonal pyramids, corners with three LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. There is two shorter (1.87 Å) and two longer (1.89 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent MnF6 pentagonal pyramids, corners with four LiF4 tetrahedra, and an edgeedge with one MnF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 pentagonal pyramids, corners with two LiF4 tetrahedra, and corners with two equivalent LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.89–1.92 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two MnF6 pentagonal pyramids, corners with four LiF4 tetrahedra, and an edgeedge with one MnF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 pentagonal pyramids, corners with three LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with eight LiF4 tetrahedra, an edgeedge with one LiF4 tetrahedra, an edgeedge with one LiF4 trigonal pyramid, and a faceface with one MnF6 pentagonal pyramid. There are a spread of Mn–F bond distances ranging from 2.07–2.37 Å. In the second 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 2.06–2.86 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with eight LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, an edgeedge with one LiF4 tetrahedra, and a faceface with one MnF6 pentagonal pyramid. There are a spread of Mn–F bond distances ranging from 2.06–2.35 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two equivalent Mn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. 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 in a distorted trigonal planar geometry to two Li1+ and two equivalent Mn2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted tetrahedral geometry to two Li1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 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↗