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DOE OSTI2020

Materials Data on LiMnF4 by Materials Project

LiMnF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Li–F bond distances ranging from 2.06–2.13 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Mn–F bond distances ranging from 1.87–2.18 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 crystallizes in the monoclinic Cc 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 distorted LiF4 trigonal pyramids that share corners with four MnF6 pentagonal pyramids and edges with two MnF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second 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 1.85–2.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share a cornercorner with one MnF6 pentagonal pyramid, corners with two equivalent LiF4 trigonal pyramids, edges with three MnF6 pentagonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Mn–F bond distances ranging from 2.09–2.36 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share a cornercorner with one MnF6 pentagonal pyramid, corners with two equivalent LiF4 trigonal pyramids, edges with three MnF6 pentagonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Mn–F bond distances ranging from 2.04–2.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate 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 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 LiMnF4 by Materials Project

LiMnF4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with six equivalent MnF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Li–F bond distances ranging from 2.05–2.25 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Mn–F bond distances ranging from 1.86–2.18 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2F5 by Materials Project

LiMn2F5 crystallizes in the orthorhombic Cmcm 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 1.91–2.38 Å. Mn2+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of Mn–F bond distances ranging from 2.09–2.30 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three equivalent Mn2+ atoms to form distorted FLiMn3 trigonal pyramids that share a cornercorner with one FLi2Mn2 tetrahedra, corners with three equivalent FLiMn3 trigonal pyramids, edges with two equivalent FLi2Mn2 tetrahedra, and edges with two equivalent FLiMn3 trigonal pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the third 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 two equivalent FLiMn3 trigonal pyramids, and edges with four equivalent FLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with four equivalent MnF6 pentagonal pyramids, edges with three equivalent MnF6 pentagonal pyramids, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.89–2.07 Å. Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with six equivalent MnF6 pentagonal pyramids, corners with four equivalent LiF5 trigonal bipyramids, and edges with three equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped 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 equivalent Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2F7 by Materials Project

LiMn2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Li–F bond distances ranging from 2.01–2.26 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with five equivalent MnF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Mn–F bond distances ranging from 1.86–2.16 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ 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 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 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 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.

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 Li2Mn2F7 by Materials Project

Li2Mn2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent MnF5 trigonal bipyramids, an edgeedge with one MnF5 trigonal bipyramid, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.85–2.20 Å. Mn+2.50+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share a cornercorner with one MnF5 trigonal bipyramid, corners with five equivalent LiF5 trigonal bipyramids, an edgeedge with one LiF5 trigonal bipyramid, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Mn–F bond distances ranging from 1.92–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn+2.50+ atom. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Mn+2.50+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn+2.50+ atoms to form distorted edge-sharing FLi2Mn2 tetrahedra. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Mn+2.50+ 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 LiMnF3 by Materials Project

LiMnF3 crystallizes in the triclinic P-1 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 LiF5 square pyramids that share a cornercorner with one MnF6 octahedra and edges with two LiF5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–F bond distances ranging from 1.90–2.20 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 1.93–1.97 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 square pyramids that share a cornercorner with one MnF6 octahedra, corners with two equivalent MnF5 trigonal bipyramids, an edgeedge with one MnF6 octahedra, and edges with two LiF5 square pyramids. The corner-sharing octahedral tilt angles are 86°. There are a spread of Li–F bond distances ranging from 1.97–2.75 Å. 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 1.92–2.68 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five F1- atoms to form distorted MnF5 trigonal bipyramids that share corners with three equivalent MnF6 octahedra and corners with two equivalent LiF6 square pyramids. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the second 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 2.06–2.39 Å. In the third Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Mn–F bond distances ranging from 2.10–2.20 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two LiF5 square pyramids, corners with three equivalent MnF5 trigonal bipyramids, an edgeedge with one MnF6 octahedra, and an edgeedge with one LiF6 square pyramid. There are a spread of Mn–F bond distances ranging from 2.03–2.31 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Li1+ and two Mn2+ atoms to form distorted FLi2Mn2 trigonal pyramids that share corners with two equivalent FLi2Mn2 trigonal pyramids and an edgeedge with one FLi3Mn trigonal pyramid. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Mn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Li1+ and one Mn2+ atom. In the ninth F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn trigonal pyramids. In the tenth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the eleventh F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Mn2+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn3F10 by Materials Project

LiMn3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.84 Å) and two longer (1.88 Å) Li–F bond length. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Mn–F bond distances ranging from 1.84–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of Mn–F bond distances ranging from 1.83–2.08 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Mn–F bond distances ranging from 1.87–2.22 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn3+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2F6 by Materials Project

LiMn2F6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent MnF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–F bond distances ranging from 1.99–2.15 Å. 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 equivalent Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF5 by Materials Project

Li2MnF5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 1.86–2.64 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 1.87–2.03 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent MnF6 octahedra, a cornercorner with one MnF5 trigonal bipyramid, and an edgeedge with one MnF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Li–F bond distances ranging from 1.98–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.66 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share a cornercorner with one MnF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mn–F bond distances ranging from 1.84–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one MnF5 trigonal bipyramid and corners with two equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 1.86–2.26 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Mn3+ atom. In the tenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗