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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li8Mn(O2F)2 by Materials Project

Li8Mn(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. The Li–F bond length is 1.90 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 14–52°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. The Li–F bond length is 1.98 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. The Li–F bond length is 1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. The Li–F bond length is 2.01 Å. In the seventh Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 23–54°. There is one shorter (1.89 Å) and one longer (1.94 Å) Li–O bond length. There is one shorter (1.97 Å) and one longer (1.98 Å) Li–F bond length. In the eighth Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with two MnO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one MnO4F2 octahedra, and edges with three LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 32–50°. Both Li–O bond lengths are 1.91 Å. There is one shorter (1.89 Å) and one longer (2.00 Å) Li–F bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with twelve LiO3F tetrahedra and edges with six LiO3F tetrahedra. All Mn–O bond lengths are 2.20 Å. Both Mn–F bond lengths are 2.41 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with twelve LiO3F tetrahedra and edges with six LiO3F tetrahedra. There are two shorter (2.16 Å) and two longer (2.23 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. In the third O2- site, O2- is bonded to six Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLi6Mn pentagonal bipyramids. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn4OF8 by Materials Project

Li2Mn4OF8 crystallizes in the triclinic P-1 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 two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–F bond distances ranging from 1.85–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with three equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–F bond distances ranging from 1.92–1.96 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.10 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.61 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with two equivalent LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and an edgeedge with one MnOF5 octahedra. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.37 Å. O2- is bonded in a distorted tetrahedral geometry to four Mn2+ atoms. There are eight 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 3-coordinate geometry to one Li1+ and two Mn2+ atoms. 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 distorted trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. 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 trigonal planar geometry to one 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 in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn3O4F3 by Materials Project

Li2Mn3O4F3 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 two O2- and two F1- atoms to form LiO2F2 tetrahedra that share a cornercorner with one LiO3F3 octahedra, corners with nine MnO3F3 octahedra, and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–73°. There are one shorter (2.07 Å) and one longer (2.18 Å) Li–O bond lengths. There are one shorter (1.98 Å) and one longer (2.03 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share a cornercorner with one LiO3F3 octahedra, corners with five MnO3F3 octahedra, corners with two LiO2F2 tetrahedra, and edges with four MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 13–89°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. The Li–F bond length is 2.29 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form distorted LiO3F3 octahedra that share corners with four MnO4F2 octahedra, corners with two LiO2F2 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with six MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Li–O bond distances ranging from 2.08–2.63 Å. There are a spread of Li–F bond distances ranging from 2.00–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share a cornercorner with one LiO3F3 octahedra, corners with nine MnO3F3 octahedra, and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–70°. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 1.96–2.01 Å. There are six inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with four LiO2F2 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, an edgeedge with one LiO3F3 octahedra, and edges with five MnO4F2 octahedra. There is two shorter (1.94 Å) and one longer (1.97 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.98–2.24 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with three LiO2F2 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, an edgeedge with one LiO3F3 octahedra, edges with five MnO3F3 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. There are one shorter (2.08 Å) and one longer (2.18 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with two LiO2F2 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, edges with two equivalent LiO3F3 octahedra, edges with five MnO3F3 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.28 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with two LiO2F2 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, an edgeedge with one LiO3F3 octahedra, edges with five MnO3F3 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of Mn–O bond distances ranging from 1.88–2.06 Å. There are one shorter (2.16 Å) and one longer (2.26 Å) Mn–F bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three LiO2F2 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, an edgeedge with one LiO3F3 octahedra, and edges with five MnO3F3 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mn–O bond distances ranging from 1.86–2.05 Å. There are one shorter (2.13 Å) and one longer (2.29 Å) Mn–F bond lengths. In the sixth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with four LiO2F2 tetrahedra, edges with five MnO3F3 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mn–O bond distances ranging from 1.89–2.05 Å. There are one shorter (2.28 Å) and one longer (2.34 Å) Mn–F bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form OLiMn3 tetrahedra that share corners with four OLiMn3 trigonal pyramids and an edgeedge with one OLi2Mn3 square pyramid. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn3 tetrahedra, corners with two OLiMn3 trigonal pyramids, an edgeedge with one OLi2Mn3 square pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLi2Mn3 square pyramid, a cornercorner with one OLiMn3 tetrahedra, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Li1+ and two Mn3+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with two equivalent OLiMn3 tetrahedra, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn3 square pyramid. In the sixth O2- site, O2- is bonded to two Li1+ and three Mn3+ atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Mn3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn3+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn2O5F2 by Materials Project

Li6Mn2O5F2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F square pyramids that share corners with three equivalent MnO4F2 octahedra, corners with five LiO4F square pyramids, a cornercorner with one LiO4F trigonal bipyramid, edges with three MnO4F2 octahedra, and edges with five LiO4F square pyramids. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. The Li–F bond length is 2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F square pyramids that share corners with five LiO4F square pyramids, corners with four equivalent LiO4F trigonal bipyramids, edges with four MnO4F2 octahedra, edges with three LiO4F square pyramids, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. The Li–F bond length is 2.13 Å. In the third Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 square pyramids that share corners with three equivalent MnO4F2 octahedra, corners with five LiO4F square pyramids, a cornercorner with one LiO4F trigonal bipyramid, edges with three MnO4F2 octahedra, edges with three LiO4F square pyramids, and edges with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. There are one shorter (2.27 Å) and one longer (2.49 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form LiO3F2 square pyramids that share corners with eight LiO4F square pyramids, a cornercorner with one LiO4F trigonal bipyramid, edges with four MnO4F2 octahedra, and edges with four LiO4F square pyramids. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. There are one shorter (2.28 Å) and one longer (2.41 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F square pyramids that share corners with seven LiO4F square pyramids, corners with two equivalent LiO4F trigonal bipyramids, edges with four MnO4F2 octahedra, and edges with four LiO4F square pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.22 Å. The Li–F bond length is 2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with nine LiO4F square pyramids, edges with four MnO4F2 octahedra, edges with three LiO4F square pyramids, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. The Li–F bond length is 2.08 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with three equivalent MnO4F2 octahedra, corners with three equivalent LiO4F square pyramids, an edgeedge with one MnO4F2 octahedra, edges with ten LiO4F square pyramids, and an edgeedge with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. There are one shorter (2.09 Å) and one longer (2.38 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with three equivalent MnO4F2 octahedra, corners with three equivalent LiO3F2 square pyramids, an edgeedge with one MnO4F2 octahedra, edges with eight LiO4F square pyramids, and edges with three equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mn–O bond distances ranging from 1.89–2.21 Å. There are one shorter (2.08 Å) and one longer (2.36 Å) Mn–F bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form OLi5Mn octahedra that share corners with three equivalent FLi4Mn2 octahedra, edges with three FLi4Mn2 octahedra, and edges with eight OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 6–17°. In the second O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form OLi5Mn octahedra that share corners with three equivalent OLi4Mn2 octahedra, edges with four FLi4Mn2 octahedra, and edges with seven OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–20°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Mn3+ atoms to form OLi4Mn2 octahedra that share corners with six FLi4Mn2 octahedra, edges with two FLi4Mn2 octahedra, and edges with eight OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–26°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn3+ atoms to form distorted OLi4Mn2 octahedra that share corners with six OLi5Mn octahedra, edges with four FLi4Mn2 octahedra, and edges with six OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–20°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Mn3+ atoms to form OLi4Mn2 octahedra that share corners with three equivalent OLi4Mn2 octahedra, corners with three equivalent FLi4Mn2 octahedra, edges with three FLi4Mn2 octahedra, and edges with seven OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and two Mn3+ atoms to form distorted FLi4Mn2 octahedra that share corners with six OLi5Mn octahedra, edges with two equivalent FLi4Mn2 octahedra, and edges with eight OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the second F1- site, F1- is bonded to four Li1+ and two Mn3+ atoms to form distorted FLi4Mn2 octahedra that share corners with six OLi4Mn2 octahedra, edges with two equivalent FLi4Mn2 octahedra, and edges with eight OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2O3F by Materials Project

LiMn2O3F 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 two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with ten MnO4F2 octahedra and a cornercorner with one LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 49–67°. Both Li–O bond lengths are 2.01 Å. There is one shorter (1.87 Å) and one longer (1.95 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with ten MnO4F2 octahedra and a cornercorner with one LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.99–2.15 Å. The Li–F bond length is 1.88 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share corners with six LiO2F2 tetrahedra and edges with six MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are one shorter (2.00 Å) and one longer (2.21 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with six LiO2F2 tetrahedra and edges with six MnO4F2 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. The Mn–F bond length is 2.30 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5F octahedra, corners with four LiO2F2 tetrahedra, and edges with seven MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mn–O bond distances ranging from 1.91–2.41 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO2F2 tetrahedra, and edges with seven MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. The Mn–F bond length is 2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OMn5 square pyramid, corners with four OLiMn3 tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, an edgeedge with one OMn5 square pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OMn5 square pyramid, corners with six OLiMn3 tetrahedra, an edgeedge with one OMn5 square pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OMn5 square pyramid, corners with three OLiMn3 tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, an edgeedge with one OMn5 square pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded to five Mn3+ atoms to form distorted OMn5 square pyramids that share corners with four OLiMn3 tetrahedra, a cornercorner with one OLiMn3 trigonal pyramid, edges with two equivalent OMn5 square pyramids, edges with three OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form OLiMn3 tetrahedra that share corners with two equivalent OMn5 square pyramids, corners with five OLiMn3 tetrahedra, corners with two equivalent OLiMn3 trigonal pyramids, an edgeedge with one OMn5 square pyramid, and an edgeedge with one OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2OF5 by Materials Project

LiMn2OF5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. The Li–O bond length is 2.20 Å. There are a spread of Li–F bond distances ranging from 1.98–2.20 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent LiOF5 octahedra, corners with six MnO2F4 octahedra, and edges with two equivalent LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is one shorter (1.86 Å) and one longer (1.87 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnO2F4 octahedra, corners with six equivalent LiOF5 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mn–F bond distances ranging from 1.95–2.18 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two 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 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 Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2O2F3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2OF3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3O6F by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnOF4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn3OF7 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↗