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DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent FeF6 octahedra and edges with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. All Li–F bond lengths are 1.93 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent FeF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Fe–F bond distances ranging from 1.94–1.98 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3F8 by Materials Project

Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent FeF6 octahedra, corners with three equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with two equivalent FeF5 trigonal bipyramids, and edges with two equivalent FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.10–2.14 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share a cornercorner with one FeF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one FeF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 2.01–2.10 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3F8 by Materials Project

Li2Fe3F8 crystallizes in the monoclinic P2 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 nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–70°. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–71°. There are a spread of Li–F bond distances ranging from 1.95–2.02 Å. There are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.15 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 four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.18 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.18 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with four FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.15 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2F9 by Materials Project

Li3Fe2F9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.87 Å) and one longer (2.04 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.26 Å. Fe3+ is bonded to six F1- atoms to form distorted face-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.87–2.11 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a tetrahedral geometry to two Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeF5 by Materials Project

Li2FeF5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. There are a spread of Li–F bond distances ranging from 1.83–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.39 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.18 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There is one shorter (1.87 Å) and two longer (2.06 Å) Li–F bond length. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, a cornercorner with one LiF5 trigonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Fe–F bond distances ranging from 1.88–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 14°. There are a spread of Fe–F bond distances ranging from 1.93–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form distorted edge-sharing FLi3Fe tetrahedra. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3F8 by Materials Project

Li2Fe3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.06 Å) and three longer (2.52 Å) Li–F bond lengths. Fe2+ is bonded to six F1- atoms to form edge-sharing FeF6 octahedra. There are two shorter (2.08 Å) and four longer (2.10 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2F5 by Materials Project

LiFe2F5 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 four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and corners with two equivalent FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Li–F bond distances ranging from 1.83–1.90 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Li–F bond distances ranging from 1.83–1.91 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–F bond distances ranging from 1.84–1.90 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and a cornercorner with one FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Li–F bond distances ranging from 1.83–1.91 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.19 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.08–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to four F1- atoms to form distorted FeF4 tetrahedra that share corners with four FeF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Fe–F bond distances ranging from 1.90–2.06 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.89–2.56 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.18 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.90–2.59 Å. In the eighth Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.89–2.61 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the eighth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. 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 trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twentieth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2F7 by Materials Project

LiFe2F7 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There are two shorter (1.83 Å) and two longer (2.28 Å) Li–F bond lengths. Fe3+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Fe–F bond distances ranging from 1.86–2.04 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent FeF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Li–F bond distances ranging from 1.91–2.27 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Fe–F bond distances ranging from 1.88–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeF4 by Materials Project

Li2FeF4 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 four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–78°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.01–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.01–2.18 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeF4 by Materials Project

Li2FeF4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with five equivalent FeF6 octahedra and corners with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 38–79°. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.70 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent FeF6 octahedra and corners with five equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Fe–F bond distances ranging from 2.07–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the fourth F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted corner-sharing FLi3Fe tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Li–F bond distances ranging from 1.83–2.00 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with four equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–F bond distances ranging from 1.87–2.05 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four FeF6 octahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Li–F bond distances ranging from 2.04–2.30 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four FeF6 octahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Li–F bond distances ranging from 2.02–2.39 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF6 octahedra, edges with two LiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF6 octahedra, edges with two LiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Fe–F bond distances ranging from 1.88–2.05 Å. 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 Fe3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the eighth 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 LiFeF3 by Materials Project

LiFeF3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.52 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–F bond distances ranging from 2.02–2.15 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to four Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to four Li1+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids. In the sixth F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Li–F bond distances ranging from 1.88–1.99 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There is two shorter (1.87 Å) and four longer (2.04 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.87–2.06 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. 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 non-coplanar geometry to one Li1+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share a cornercorner with one FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, corners with three LiF5 trigonal bipyramids, an edgeedge with one FeF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–F bond distances ranging from 1.95–2.09 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent FeF6 octahedra, corners with two equivalent FeF7 pentagonal bipyramids, a cornercorner with one LiF5 trigonal bipyramid, an edgeedge with one FeF7 pentagonal bipyramid, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Li–F bond distances ranging from 1.94–2.12 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to seven F1- atoms to form distorted FeF7 pentagonal bipyramids that share corners with two equivalent FeF7 pentagonal bipyramids, corners with four LiF5 trigonal bipyramids, edges with two equivalent FeF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.91–2.37 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four LiF5 trigonal bipyramids, edges with two equivalent FeF7 pentagonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Fe–F bond distances ranging from 1.91–2.13 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent 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 distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiFeF4 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with six equivalent FeF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Li–F bond distances ranging from 2.02–2.05 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF5 square pyramids and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.91–2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.49 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.82–2.48 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.83–2.48 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 trigonal pyramids. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing FLiFe3 trigonal pyramids. In the seventh F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗