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DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma 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 two equivalent MnF6 pentagonal pyramids, an edgeedge with one LiF6 octahedra, and edges with two equivalent MnF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Li–F bond distances ranging from 1.97–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.70 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with four equivalent LiF6 octahedra and edges with four equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 65–77°. There are a spread of Mn–F bond distances ranging from 2.09–2.32 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of corner and edge-sharing FLi2Mn2 tetrahedra. In the third F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 trigonal pyramids. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three Mn2+ atoms.

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 LiMn2F5 by Materials Project

LiMn2F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent MnF6 pentagonal pyramids, an edgeedge with one MnF6 octahedra, an edgeedge with one MnF6 pentagonal pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.89–2.12 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 1.86–1.99 Å. There are four 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 2.09–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with six MnF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mn–F bond distances ranging from 2.08–2.29 Å. In the third Mn2+ site, 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 54–57°. There are a spread of Mn–F bond distances ranging from 2.05–2.26 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with three equivalent MnF6 octahedra, corners with three equivalent MnF6 pentagonal pyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–F bond distances ranging from 2.09–2.41 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three 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 trigonal planar geometry to three Mn2+ atoms. In the fourth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted corner-sharing FLiMn3 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted corner-sharing FLiMn3 trigonal pyramids. In the ninth F1- site, F1- is bonded in a water-like geometry to two Mn2+ atoms. In the tenth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Mn2+ atoms.

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 LiMnF3 by Materials Project

LiMnF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent MnF6 octahedra, corners with two equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–72°. There are a spread of Li–F bond distances ranging from 1.80–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, corners with four equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–F bond distances ranging from 1.82–1.92 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent MnF6 octahedra, corners with two equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–F bond distances ranging from 1.83–1.95 Å. There are three inequivalent Mn2+ sites. In the first 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 1.95–2.58 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one MnF6 octahedra, and edges with two equivalent MnF6 pentagonal pyramids. There are a spread of Mn–F bond distances ranging from 2.10–2.25 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, edges with two equivalent MnF6 octahedra, and an edgeedge with one MnF6 pentagonal pyramid. There are a spread of Mn–F bond distances ranging from 2.04–2.36 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn2+ atom. 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 to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the fifth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 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 non-coplanar geometry to two Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF4 by Materials Project

Li2MnF4 is Chalcostibite-like structured and 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 four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.96 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.92 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. There are two inequivalent Mn2+ sites. In the first 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 2.08–2.61 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 2.03–2.52 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. 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 in a 3-coordinate geometry to two Li1+ and one Mn2+ atom. 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 to two Li1+ and two Mn2+ atoms to form distorted corner-sharing FLi2Mn2 tetrahedra. 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 to two Li1+ and two Mn2+ atoms to form distorted corner-sharing FLi2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 2.10–2.24 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–F bond distances ranging from 2.12–2.24 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–F bond distances ranging from 2.12–2.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. 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 to two equivalent Li1+ and two Mn2+ atoms to form a mixture of edge and corner-sharing FLi2Mn2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of edge and corner-sharing FLi2Mn2 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent 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 LiMnF3 by Materials Project

LiMnF3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent MnF6 octahedra, corners with two equivalent MnF7 pentagonal bipyramids, corners with six equivalent LiF5 trigonal bipyramids, and edges with two equivalent MnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–F bond distances ranging from 1.88–2.07 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent F1- atoms to form distorted MnF6 octahedra that share corners with six equivalent LiF5 trigonal bipyramids and edges with six equivalent MnF7 pentagonal bipyramids. All Mn–F bond lengths are 2.16 Å. In the second Mn2+ site, Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share corners with three equivalent LiF5 trigonal bipyramids, edges with three equivalent MnF6 octahedra, edges with three equivalent MnF7 pentagonal bipyramids, and edges with three equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.18–2.28 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form FLiMn3 tetrahedra that share corners with ten equivalent FLiMn3 tetrahedra, corners with two equivalent FLi3Mn trigonal pyramids, edges with three equivalent FLiMn3 tetrahedra, and an edgeedge with one FLi3Mn trigonal pyramid. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Mn2+ atom to form FLi3Mn trigonal pyramids that share corners with six equivalent FLiMn3 tetrahedra, corners with three equivalent FLi3Mn trigonal pyramids, and edges with three equivalent FLiMn3 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2F5 by Materials Project

LiMn2F5 crystallizes in the monoclinic C2/c 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 tetrahedra that share corners with six MnF6 octahedra and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Li–F bond distances ranging from 1.89–1.99 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There is two shorter (1.91 Å) and two longer (1.95 Å) Li–F bond length. 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 MnF6 octahedra, corners with two LiF4 tetrahedra, edges with four MnF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Mn–F bond distances ranging from 2.09–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF4 tetrahedra, and edges with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Mn–F bond distances ranging from 2.08–2.35 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF4 tetrahedra, and edges with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Mn–F bond distances ranging from 2.08–2.35 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to four Mn2+ atoms to form distorted edge-sharing FMn4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the eighth F1- site, F1- is bonded to four Mn2+ atoms to form distorted edge-sharing FMn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnF5 by Materials Project

Li2MnF5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Li–F bond distances ranging from 1.95–2.25 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF5 square pyramids, and edges with three equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight LiF5 square pyramids and edges with two equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.84–2.05 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to four Li1+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF5 by Materials Project

LiMnF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 1.92–2.67 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–69°. There are a spread of Li–F bond distances ranging from 1.86–2.07 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.51 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share a cornercorner with one MnF6 octahedra, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Mn–F bond distances ranging from 1.77–1.97 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share a cornercorner with one MnF6 octahedra and corners with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Mn–F bond distances ranging from 1.79–2.00 Å. In the third Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Mn–F bond distances ranging from 1.81–1.91 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to two equivalent Mn4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one Mn4+ atom. In the seventh F1- site, F1- is bonded in a linear geometry to one Li1+ and one Mn4+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Mn4+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn4+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the thirteenth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Mn4+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF3 by Materials Project

LiMnF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, a cornercorner with one MnF7 pentagonal bipyramid, corners with two LiF4 tetrahedra, and an edgeedge with one MnF7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.80–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three equivalent MnF6 octahedra, a cornercorner with one MnF7 pentagonal bipyramid, corners with two LiF4 tetrahedra, and an edgeedge with one MnF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of Li–F bond distances ranging from 1.80–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, corners with two equivalent MnF7 pentagonal bipyramids, corners with two LiF4 tetrahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–F bond distances ranging from 1.87–1.90 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 five LiF4 tetrahedra, edges with two equivalent MnF7 pentagonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.07–2.33 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 2.06–2.40 Å. In the third Mn2+ site, Mn2+ is bonded to seven F1- atoms to form distorted MnF7 pentagonal bipyramids that share corners with four LiF4 tetrahedra, edges with two equivalent MnF6 octahedra, edges with two equivalent MnF7 pentagonal bipyramids, and edges with two LiF4 tetrahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.44 Å. There are nine 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 in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. 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 to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMnF4 by Materials Project

LiMnF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 1.92–2.44 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids and edges with three MnF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.42 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four MnF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mn–F bond distances ranging from 1.81–2.05 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four MnF6 octahedra and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mn–F bond distances ranging from 1.85–2.03 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Mn3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of edge and corner-sharing FLi3Mn trigonal pyramids. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn trigonal pyramids. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the ninth F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnF5 by Materials Project

Li3MnF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three 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 1.95–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.64 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 1.91–2.26 Å. Mn2+ is bonded to seven F1- atoms to form distorted edge-sharing MnF7 pentagonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.08–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted corner-sharing FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like 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 Li4MnF6 by Materials Project

Li4MnF6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with six equivalent LiF6 octahedra, edges with two equivalent MnF6 octahedra, edges with three equivalent LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Li–F bond distances ranging from 1.97–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent MnF6 octahedra, corners with six equivalent LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with three equivalent LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–F bond distances ranging from 1.99–2.14 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with six equivalent LiF6 octahedra, edges with two equivalent MnF6 octahedra, edges with three equivalent LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent MnF6 octahedra, corners with six equivalent LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with three equivalent LiF6 octahedra, and faces with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–F bond distances ranging from 1.99–2.14 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 LiF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are three shorter (2.16 Å) and three longer (2.17 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six equivalent F1- atoms to form MnF6 octahedra that share corners with twelve LiF6 octahedra and edges with six LiF6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. All Mn–F bond lengths are 2.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FLi4Mn trigonal bipyramids. In the second F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FLi4Mn trigonal bipyramids. In the third F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FLi4Mn square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnF5 by Materials Project

Li3MnF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Li–F bond distances ranging from 2.00–2.18 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Li–F bond distances ranging from 1.96–2.22 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 1.90–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the fifth 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 1.85–2.62 Å. In the sixth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one MnF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Li–F bond distances ranging from 1.96–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with six LiF6 octahedra, edges with two MnF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of Li–F bond distances ranging from 1.95–2.38 Å. In the ninth 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 1.90–2.49 Å. In the tenth 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 1.94–2.43 Å. In the eleventh Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Li–F bond distances ranging from 1.95–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–62°. There are a spread of Li–F bond distances ranging from 1.94–2.39 Å. In the thirteenth 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 1.87–2.55 Å. In the fourteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Li–F bond distances ranging from 1.99–2.19 Å. In the fifteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two MnF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of Li–F bond distances ranging from 1.90–2.27 Å. In the sixteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one MnF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Li–F bond distances ranging from 1.96–2.25 Å. In the seventeenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with three LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–F bond distances ranging from 1.97–2.18 Å. In the eighteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.94–2.24 Å. In the nineteenth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Li–F bond distances ranging from 1.95–2.19 Å. In the twentieth 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 1.92–2.38 Å. In the twenty-first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one LiF6 octahedra, edges with two MnF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Li–F bond distances ranging from 1.96–2.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three MnF6 octahedra, corners with four LiF6 octahedra, edges with two MnF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Li–F bond distances ranging from 1.92–2.36 Å. In the twenty-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 1.92–2.50 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, an edgeedge with one MnF6 octahedra, edges with two LiF6 octahedra, a faceface with one LiF6 octahedra, and a faceface with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–62°. There are a spread of Li–F bond distances ranging from 1.98–2.34 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–F bond distances ranging from 2.06–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, and edges with four LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with two LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Mn–F bond distances ranging from 2.09–2.25 Å. In the fifth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mn–F bond distances ranging from 2.07–2.22 Å. In the sixth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with six LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Mn–F bond distances ranging from 2.07–2.25 Å. In the seventh Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with four LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the eighth Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two MnF6 octahedra, corners with five LiF6 octahedra, edges with three LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.18 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like 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 distorted FLi3Mn trigonal pyramids that share corners with four FLi3Mn2 trigonal bipyramids, corners with two FLi3Mn trigonal pyramids, and edges with three FLi3Mn2 trigonal bipyramids. In the third F1- site, F1- is bonded to three Li1+ and two Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with three FLi4Mn trigonal bipyramids, edges with five FLi4Mn trigonal bipyramids, and an edgeedge with one FLi3Mn trigonal pyramid. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded to four Li1+ and one Mn2+ atom to form distorted FLi4Mn trigonal bipyramids that share corners with three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3F8 by Materials Project

Li2Mn3F8 crystallizes in the triclinic P-1 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 1.93–2.66 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms.

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