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Materials Data on LiFe2O2F3 by Materials Project

LiFe2O2F3 crystallizes in the monoclinic C2/m 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 1.94–2.40 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form a mixture of distorted corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of Fe–O bond distances ranging from 1.95–2.12 Å. The Fe–F bond length is 2.38 Å. In the second Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are one shorter (1.93 Å) and one longer (2.11 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.93–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded to four Fe3+ atoms to form distorted OFe4 trigonal pyramids that share a cornercorner with one FLi3Fe trigonal pyramid, corners with two equivalent OFe4 trigonal pyramids, and edges with two equivalent OFe4 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form distorted FLi3Fe trigonal pyramids that share a cornercorner with one OFe4 trigonal pyramid, corners with two equivalent FLi3Fe trigonal pyramids, and edges with two equivalent FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe3+ atoms.

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Materials Data on LiFe2OF5 by Materials Project

LiFe2OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six FeOF5 octahedra and edges with three FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are one shorter (2.06 Å) and one longer (2.07 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.06–2.09 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeOF5 octahedra and edges with three FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Li–F bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six FeOF5 octahedra and edges with three FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.02–2.08 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four LiO2F4 octahedra, corners with six FeOF5 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. The Fe–O bond length is 1.85 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeOF5 octahedra, and edges with two LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. The Fe–O bond length is 1.88 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four LiO2F4 octahedra, corners with six FeOF5 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeOF5 octahedra, and edges with two LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent LiF6 octahedra, corners with six FeOF5 octahedra, and edges with two LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. The Fe–O bond length is 1.87 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four LiO2F4 octahedra, corners with six FeOF5 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. The Fe–O bond length is 1.87 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms.

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Materials Data on LiFe3(OF3)2 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

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Materials Data on LiFe2O2F3 by Materials Project

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Materials Data on LiFe2OF3 by Materials Project

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Materials Data on Li3Fe3OF7 by Materials Project

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Materials Data on Li5FeO4F by Materials Project

Li5FeO4F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to three O and one F atom. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. The Li–F bond length is 1.89 Å. In the third Li site, Li is bonded to four O and one F atom to form distorted LiO4F square pyramids that share a cornercorner with one LiO4F square pyramid, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. The Li–F bond length is 1.96 Å. In the fourth Li site, Li is bonded to four O and one F atom to form distorted LiO4F square pyramids that share a cornercorner with one LiO4F square pyramid, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. The Li–F bond length is 2.00 Å. In the fifth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to three O and one F atom. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. The Li–F bond length is 1.89 Å. Fe is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Fe–O bond distances ranging from 1.82–1.88 Å. The Fe–F bond length is 2.44 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share corners with four OLi5Fe octahedra, edges with three OLi5Fe octahedra, and edges with two equivalent FLi4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–66°. In the second O site, O is bonded in a 5-coordinate geometry to four Li and one Fe atom. In the third O site, O is bonded to five Li and one Fe atom to form OLi5Fe octahedra that share a cornercorner with one OLi4Fe trigonal bipyramid, corners with three equivalent FLi4Fe trigonal bipyramids, edges with three equivalent OLi5Fe octahedra, an edgeedge with one FLi4Fe trigonal bipyramid, and edges with two equivalent OLi4Fe trigonal bipyramids. In the fourth O site, O is bonded to five Li and one Fe atom to form distorted OLi5Fe octahedra that share a cornercorner with one FLi4Fe trigonal bipyramid, corners with three equivalent OLi4Fe trigonal bipyramids, edges with three equivalent OLi5Fe octahedra, an edgeedge with one OLi4Fe trigonal bipyramid, and edges with two equivalent FLi4Fe trigonal bipyramids. F is bonded to four Li and one Fe atom to form distorted FLi4Fe trigonal bipyramids that share corners with four OLi5Fe octahedra, edges with three OLi5Fe octahedra, and edges with two equivalent OLi4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–72°.

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Materials Data on LiFe5O5F by Materials Project

LiFe5O5F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to two O2- and three equivalent F1- atoms to form LiO2F3 trigonal bipyramids that share corners with two FeO5 trigonal bipyramids, corners with six equivalent LiO2F3 trigonal bipyramids, and edges with six FeO4F trigonal bipyramids. There are one shorter (2.09 Å) and one longer (2.21 Å) Li–O bond lengths. There are two shorter (2.05 Å) and one longer (2.08 Å) Li–F bond lengths. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO2F3 trigonal bipyramid, corners with seven FeO5 trigonal bipyramids, and edges with six FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.31 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO2F3 trigonal bipyramid, corners with seven FeO5 trigonal bipyramids, and edges with six FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.28 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO5 trigonal bipyramids, edges with three equivalent LiO2F3 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.22 Å. The Fe–F bond length is 2.23 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO5 trigonal bipyramids, edges with three equivalent LiO2F3 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. The Fe–F bond length is 2.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe2+ atoms to form a mixture of edge and corner-sharing OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+ and four Fe2+ atoms to form OLiFe4 trigonal bipyramids that share corners with eight OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent FLi3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded to one Li1+ and four Fe2+ atoms to form OLiFe4 trigonal bipyramids that share corners with eight OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent FLi3Fe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Fe2+ atoms to form OFe5 trigonal bipyramids that share a cornercorner with one FLi3Fe2 trigonal bipyramid, corners with seven OFe5 trigonal bipyramids, and edges with six OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to five Fe2+ atoms to form OFe5 trigonal bipyramids that share a cornercorner with one FLi3Fe2 trigonal bipyramid, corners with seven OFe5 trigonal bipyramids, and edges with six OFe5 trigonal bipyramids. F1- is bonded to three equivalent Li1+ and two Fe2+ atoms to form FLi3Fe2 trigonal bipyramids that share corners with two OFe5 trigonal bipyramids, corners with six equivalent FLi3Fe2 trigonal bipyramids, and edges with six OLiFe4 trigonal bipyramids.

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Materials Data on LiFeOF2 by Materials Project

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Materials Data on Li7FeO5F by Materials Project

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Materials Data on LiFe2OF3 by Materials Project

LiFe2OF3 is Ilmenite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share corners with six FeO2F4 octahedra and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. The Li–O bond length is 1.86 Å. There is one shorter (1.97 Å) and two longer (2.00 Å) Li–F bond length. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiOF3 tetrahedra, edges with four FeO2F4 octahedra, and edges with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Fe–O bond lengths are 1.96 Å. There are two shorter (2.30 Å) and two longer (2.36 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiOF3 tetrahedra, edges with four equivalent FeO2F4 octahedra, and edges with two equivalent LiOF3 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Both Fe–O bond lengths are 2.04 Å. All Fe–F bond lengths are 2.23 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with twelve FeO2F4 octahedra and corners with six equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–F bond lengths. O2- is bonded to one Li1+ and three Fe2+ atoms to form corner-sharing OLiFe3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms.

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Materials Data on Li2FeOF3 by Materials Project

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Materials Data on LiFe2OF3 by Materials Project

LiFe2OF3 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with twelve FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. The Li–O bond length is 1.99 Å. All Li–F bond lengths are 1.98 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with six FeF6 octahedra. Both Fe–O bond lengths are 2.00 Å. All Fe–F bond lengths are 2.27 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with six equivalent FeO2F4 octahedra. All Fe–F bond lengths are 2.12 Å. O2- is bonded to one Li1+ and three equivalent Fe2+ atoms to form corner-sharing OLiFe3 tetrahedra. F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms.

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Materials Data on LiFe2O2F3 by Materials Project

LiFe2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with six equivalent FeO3F3 octahedra, and edges with four equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. Both Li–O bond lengths are 2.15 Å. There are two shorter (2.03 Å) and two longer (2.06 Å) Li–F bond lengths. Fe3+ is bonded to three equivalent O2- and three F1- atoms to form FeO3F3 octahedra that share corners with three equivalent LiO2F4 octahedra, corners with four equivalent FeO3F3 octahedra, an edgeedge with one FeO3F3 octahedra, edges with two equivalent LiO2F4 octahedra, and a faceface with one FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. There are a spread of Fe–F bond distances ranging from 1.95–2.05 Å. O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLiFe3 trigonal pyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Fe3+ atoms.

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Materials Data on Li3Fe3(OF)4 by Materials Project

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Materials Data on Li3FeOF3 by Materials Project

Li3FeOF3 is Caswellsilverite-derived structured and 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 six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent FeO3F3 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two FeO3F3 octahedra, corners with four LiF6 octahedra, and edges with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–F bond distances ranging from 2.01–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiF6 octahedra, corners with four FeO3F3 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. All Li–O bond lengths are 2.10 Å. There are one shorter (2.27 Å) and one longer (2.29 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF6 octahedra, corners with three FeO3F3 octahedra, edges with three equivalent FeO3F3 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. The Li–O bond length is 2.03 Å. There are a spread of Li–F bond distances ranging from 2.09–2.15 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF6 octahedra, edges with two equivalent FeO3F3 octahedra, and edges with ten LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Li–F bond distances ranging from 2.01–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with three LiF6 octahedra, corners with three FeO3F3 octahedra, edges with three equivalent FeO3F3 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. The Li–O bond length is 2.03 Å. There are a spread of Li–F bond distances ranging from 2.09–2.15 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiF6 octahedra, edges with four FeO3F3 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.04–2.15 Å. There are one shorter (2.23 Å) and two longer (2.25 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with six LiF6 octahedra, edges with four FeO3F3 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.04–2.15 Å. There are one shorter (2.23 Å) and two longer (2.25 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi5Fe octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi6 octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi5Fe octahedra, and edges with twelve FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi6 octahedra, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third F1- site, F1- is bonded to four Li1+ and two equivalent Fe2+ atoms to form FLi4Fe2 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi6 octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi6 octahedra, and edges with twelve FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share a cornercorner with one OLi3Fe3 octahedra, corners with five FLi5Fe octahedra, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth F1- site, F1- is bonded to four Li1+ and two equivalent Fe2+ atoms to form FLi4Fe2 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi5Fe octahedra, edges with five OLi3Fe3 octahedra, and edges with seven FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°.

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DOE OSTI2020

Materials Data on Li2FeO2F by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFe2O2F3 by Materials Project

36 MATERIALS SCIENCE↗