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DOE OSTI2020

Materials Data on Li5Fe7O3F13 by Materials Project

Li5Fe7O3F13 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five 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 LiF6 octahedra and corners with ten FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is two shorter (1.96 Å) and two longer (2.02 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with two equivalent LiF6 octahedra and corners with ten FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. The Li–O bond length is 1.94 Å. There are two shorter (1.99 Å) and one longer (2.02 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with eleven FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. The Li–O bond length is 1.98 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–F bond length. 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 LiF6 octahedra and corners with eleven FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–68°. The Li–O bond length is 2.03 Å. There are two shorter (2.01 Å) and one longer (2.05 Å) Li–F bond lengths. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF4 tetrahedra and edges with six FeO2F4 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five FeF6 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.21 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with six FeO2F4 octahedra. There are a spread of Fe–F bond distances ranging from 2.08–2.13 Å. In the third Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiF4 tetrahedra and edges with six FeO2F4 octahedra. Both Fe–O bond lengths are 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.21–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeO2F4 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.30 Å. In the fifth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiOF3 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five FeF6 octahedra. Both Fe–O bond lengths are 2.00 Å. There are two shorter (2.24 Å) and two longer (2.25 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and corners with two equivalent FLi2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form OLiFe3 tetrahedra that share corners with two equivalent OLiFe3 tetrahedra and a cornercorner with one FLi2Fe2 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 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. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra and edges with two equivalent FLi2Fe2 trigonal pyramids. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the seventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra, a cornercorner with one FLi2Fe2 trigonal pyramid, and edges with two FLi2Fe2 trigonal pyramids. In the eighth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe3OF7 by Materials Project

Li3Fe3OF7 is Spinel-derived structured and crystallizes in the monoclinic Cc 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 three equivalent LiF6 octahedra and corners with nine FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–F bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF4 tetrahedra and edges with six FeOF5 octahedra. There are a spread of Li–F bond distances ranging from 2.04–2.18 Å. In the third Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. The Li–O bond length is 1.95 Å. There are a spread of Li–F bond distances ranging from 1.94–2.04 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.23 Å. In the second Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.20 Å. In the third Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.23 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFeOF by Materials Project

LiFeOF is alpha Po-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with six equivalent LiO2F4 octahedra, edges with four equivalent LiO2F4 octahedra, and edges with eight equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.22 Å) and one longer (2.29 Å) Li–O bond lengths. All Li–F bond lengths are 2.10 Å. Fe2+ is bonded to four equivalent O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with six equivalent FeO4F2 octahedra, edges with four equivalent FeO4F2 octahedra, and edges with eight equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Fe–O bond lengths are 2.10 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Fe–F bond lengths. O2- is bonded to two equivalent Li1+ and four equivalent Fe2+ atoms to form OLi2Fe4 octahedra that share corners with six equivalent OLi2Fe4 octahedra, edges with four equivalent OLi2Fe4 octahedra, and edges with eight equivalent FLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. F1- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form FLi4Fe2 octahedra that share corners with six equivalent FLi4Fe2 octahedra, edges with four equivalent FLi4Fe2 octahedra, and edges with eight equivalent OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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 2.01–2.12 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 2.00–2.14 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 1–5°. There are two shorter (2.10 Å) and two longer (2.12 Å) Li–O bond lengths. There are one shorter (2.26 Å) and one longer (2.27 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 2.02 Å. There are a spread of Li–F bond distances ranging from 2.11–2.16 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 2.02–2.11 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 1–10°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.12–2.17 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 5–11°. There are a spread of Fe–O bond distances ranging from 2.05–2.14 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 5–10°. There are a spread of Fe–O bond distances ranging from 2.05–2.14 Å. There are two shorter (2.24 Å) and one 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 0–1°. 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 1–8°. 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 0–1°. 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 1–9°. 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°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFe2OF5 by Materials Project

LiFe2OF5 is Hydrophilite-derived structured and 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 one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Li–O bond length is 2.04 Å. There are a spread of Li–F bond distances ranging from 2.06–2.14 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Li–O bond length is 2.04 Å. There are a spread of Li–F bond distances ranging from 2.06–2.14 Å. There are four 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 equivalent LiOF5 octahedra, corners with four equivalent FeOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one FeOF5 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 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent FeOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.08 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 equivalent LiOF5 octahedra, corners with four equivalent FeOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.08 Å. In the fourth Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent FeOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar 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. There are ten 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 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 trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped 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 distorted trigonal planar 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 distorted T-shaped geometry to one Li1+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Fe4OF8 by Materials Project

Li2Fe4OF8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc 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 four F1- atoms to form distorted LiO2F4 octahedra that share corners with four FeF6 octahedra, corners with two equivalent FeF5 trigonal bipyramids, corners with three FeO2F2 trigonal pyramids, and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 15–60°. There are one shorter (2.01 Å) and one longer (2.11 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.05–2.62 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four FeO2F4 octahedra, corners with two FeO2F2 trigonal pyramids, edges with three FeF6 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Li–F bond distances ranging from 2.04–2.23 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four FeOF5 octahedra, a cornercorner with one FeF5 trigonal bipyramid, corners with three FeO2F2 trigonal pyramids, and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 13–58°. There are a spread of Li–F bond distances ranging from 2.07–2.19 Å. In the fourth 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 1.91–2.45 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form distorted FeO2F4 octahedra that share corners with two equivalent LiF6 octahedra, corners with two FeF6 octahedra, a cornercorner with one FeF5 trigonal bipyramid, corners with three FeO2F2 trigonal pyramids, edges with two LiO2F4 octahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are one shorter (2.01 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.10–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and two F1- atoms to form distorted FeO2F2 trigonal pyramids that share corners with four LiO2F4 octahedra, corners with five FeO2F4 octahedra, and an edgeedge with one FeOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–67°. There is one shorter (1.89 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.12 Å) and one longer (2.19 Å) Fe–F bond lengths. In the third Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share a cornercorner with one FeF6 octahedra, corners with two LiF6 octahedra, a cornercorner with one FeF5 trigonal bipyramid, a cornercorner with one FeO2F2 trigonal pyramid, edges with two equivalent LiO2F4 octahedra, edges with two FeO2F4 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 13–49°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.35 Å. In the fourth Fe2+ site, Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with three LiO2F4 octahedra, corners with three FeO2F4 octahedra, a cornercorner with one FeOF3 trigonal pyramid, an edgeedge with one LiF6 octahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–F bond distances ranging from 1.91–2.14 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two LiO2F4 octahedra, corners with three FeO2F4 octahedra, a cornercorner with one FeF5 trigonal bipyramid, corners with two FeO2F2 trigonal pyramids, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Fe–F bond distances ranging from 2.01–2.19 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two FeO2F4 octahedra, corners with four LiO2F4 octahedra, a cornercorner with one FeO2F2 trigonal pyramid, an edgeedge with one LiF6 octahedra, an edgeedge with one FeF6 octahedra, an edgeedge with one FeF5 trigonal bipyramid, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–F bond distances ranging from 2.00–2.28 Å. In the seventh Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two LiO2F4 octahedra, corners with two FeF6 octahedra, a cornercorner with one FeOF3 trigonal pyramid, edges with two equivalent LiF6 octahedra, edges with two FeO2F4 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of Fe–F bond distances ranging from 2.04–2.21 Å. In the eighth Fe2+ site, Fe2+ is bonded to one O2- and three F1- atoms to form FeOF3 trigonal pyramids that share corners with three FeO2F4 octahedra, corners with four LiO2F4 octahedra, a cornercorner with one FeF5 trigonal bipyramid, and an edgeedge with one FeO2F2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–70°. The Fe–O bond length is 1.90 Å. There are a spread of Fe–F bond distances ranging from 1.96–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form OLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, a cornercorner with one FLi2Fe2 tetrahedra, corners with five FLi2Fe2 trigonal pyramids, and an edgeedge with one OLiFe3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form distorted OLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLiFe3 tetrahedra, corners with three FLiFe3 trigonal pyramids, an edgeedge with one OLiFe3 tetrahedra, and an edgeedge with one FLi2Fe2 tetrahedra. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra, corners with three FLiFe3 tetrahedra, corners with two FLiFe3 trigonal pyramids, and edges with two FLiFe3 trigonal pyramids. In the sixth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share a cornercorner with one FLiFe3 tetrahedra, corners with three OLiFe3 tetrahedra, corners with two FLiFe3 trigonal pyramids, and edges with two FLi2Fe2 trigonal pyramids. In the seventh F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLi2Fe2 tetrahedra, corners with five FLi2Fe2 trigonal pyramids, and an edgeedge with one FLiFe3 trigonal pyramid. In the eighth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share corners with two OLiFe3 tetrahedra, corners with three FLiFe3 tetrahedra, corners with three FLiFe3 trigonal pyramids, and an edgeedge with one FLi2Fe2 trigonal pyramid. In the ninth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share corners with four FLiFe3 tetrahedra, corners with two FLi2Fe2 trigonal pyramids, and edges with two FLiFe3 trigonal pyramids. In the tenth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share a cornercorner with one FLi2Fe2 tetrahedra, corners with two OLiFe3 tetrahedra, corners with three FLi2Fe2 trigonal pyramids, an edgeedge with one FLiFe3 tetrahedra, and an edgeedge with one FLiFe3 trigonal pyramid. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourteenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLiFe3 tetrahedra, corners with three FLi2Fe2 trigonal pyramids, an edgeedge with one OLiFe3 tetrahedra, and an edgeedge with one FLi2Fe2 tetrahedra. In the fifteenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form FLi2Fe2 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two FLiFe3 tetrahedra, corners with four FLi2Fe2 trigonal pyramids, and an edgeedge with one FLi2Fe2 tetrahedra. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom.

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DOE OSTI2020

Materials Data on Li2Fe4OF8 by Materials Project

Li2Fe4OF8 is Ilmenite-derived structured and 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 six F1- atoms to form LiF6 octahedra that share corners with six FeOF5 octahedra, corners with three equivalent FeOF5 pentagonal pyramids, and edges with three equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.01 Å. There are a spread of Li–F bond distances ranging from 1.99–2.45 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeF6 octahedra, corners with three equivalent FeOF5 pentagonal pyramids, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.30 Å. In the second Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeF6 octahedra, edges with three equivalent FeOF5 pentagonal pyramids, and a faceface with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.33 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six FeOF5 octahedra, edges with three equivalent LiF6 octahedra, and a faceface with one FeOF5 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Fe–F bond distances ranging from 2.04–2.21 Å. In the fourth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 pentagonal pyramids that share corners with three equivalent LiF6 octahedra, corners with three equivalent FeOF5 octahedra, edges with three equivalent FeOF5 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.35 Å. O2- is bonded to one Li1+ and three Fe2+ atoms to form distorted OLiFe3 trigonal pyramids that share edges with two FLi2Fe2 trigonal pyramids. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted FLiFe3 trigonal pyramids that share an edgeedge with one OLiFe3 trigonal pyramid and an edgeedge with one FLi2Fe2 trigonal pyramid. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the seventh F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted FLi2Fe2 trigonal pyramids that share an edgeedge with one OLiFe3 trigonal pyramid and an edgeedge with one FLiFe3 trigonal pyramid. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiFe2OF3 by Materials Project

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DOE OSTI2020

Materials Data on Li3Fe3OF7 by Materials Project

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DOE OSTI2020

Materials Data on LiFe7(OF3)3 by Materials Project

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DOE OSTI2020

Materials Data on LiFe2OF5 by Materials Project

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DOE OSTI2020

Materials Data on Li8Fe(O2F)2 by Materials Project

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DOE OSTI2020

Materials Data on Li5FeO3F by Materials Project

Li5FeO3F crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with four FeO3F tetrahedra and corners with ten LiO2F2 tetrahedra. There are one shorter (2.00 Å) and one longer (2.01 Å) Li–O bond lengths. There is one shorter (1.89 Å) and one longer (1.90 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with eight LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two equivalent LiO4 tetrahedra. There is one shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. The Li–F bond length is 1.89 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with ten LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with eight LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 1.98 Å. The Li–F bond length is 1.89 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO3F tetrahedra, corners with ten LiO2F2 tetrahedra, an edgeedge with one FeO3F tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.19 Å. In the seventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.99 Å) Li–O bond length. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to three O2- and one F1- atom to form distorted FeO3F tetrahedra that share corners with ten LiO2F2 tetrahedra and edges with three LiO4 tetrahedra. There are two shorter (1.94 Å) and one longer (2.08 Å) Fe–O bond lengths. The Fe–F bond length is 2.26 Å. In the second Fe2+ site, Fe2+ is bonded to three O2- and one F1- atom to form distorted FeO3F tetrahedra that share corners with ten LiO2F2 tetrahedra and edges with three LiO3F tetrahedra. There are two shorter (1.94 Å) and one longer (2.09 Å) Fe–O bond lengths. The Fe–F bond length is 2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2Fe4OF8 by Materials Project

36 MATERIALS SCIENCE↗