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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↗
DOE OSTI2020

Materials Data on Li2FeF4 by Materials Project

Li2FeF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Li–F bond length. Fe2+ is bonded to six F1- atoms to form edge-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.14 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 Fe2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. 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 in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeF4 by Materials Project

Li2FeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.22 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with three equivalent FeF6 octahedra, edges with two equivalent FeF6 octahedra, and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 29–66°. There are a spread of Li–F bond distances ranging from 1.92–2.11 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with three equivalent LiF5 square pyramids, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–F bond distances ranging from 2.04–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fourth 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 C2/m 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 six FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–64°. There are a spread of Li–F bond distances ranging from 1.86–2.06 Å. In the second Li1+ site, 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 26–63°. There is two shorter (1.87 Å) and two longer (2.02 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 distorted FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.86–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra and edges with three FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.84–2.18 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Fe3+ atoms to form distorted edge-sharing FLiFe3 tetrahedra. 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 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.61 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids and edges with three FeF6 octahedra. There are a spread of Li–F bond distances ranging from 1.97–2.36 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 FeF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Fe–F bond distances ranging from 1.86–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four FeF6 octahedra and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–F bond distances ranging from 1.89–1.99 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms. 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 T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing FLi3Fe trigonal pyramids. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of corner and edge-sharing FLi3Fe tetrahedra. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the ninth F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and corners with two equivalent FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Li–F bond distances ranging from 1.82–2.00 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra and a cornercorner with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Li–F bond distances ranging from 1.81–2.00 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra and corners with two equivalent FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–57°. There are a spread of Li–F bond distances ranging from 1.83–2.07 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one FeF6 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.85–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.87–2.29 Å. In the third Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with five LiF4 tetrahedra and edges with two FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.83–2.05 Å. There are twelve 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 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. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. 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 bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a distorted trigonal planar 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 bent 150 degrees geometry to one Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the tetragonal I-42d 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 2.01–2.29 Å. Fe3+ is bonded to six F1- atoms to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Fe–F bond distances ranging from 1.91–2.00 Å. 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 distorted trigonal non-coplanar geometry to two equivalent 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 Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Li–F bond distances ranging from 2.00–2.09 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Fe–F bond distances ranging from 1.89–2.05 Å. There are two 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 distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.02–2.21 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.03–2.54 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.39 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 2.07–2.72 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Fe–F bond distances ranging from 1.85–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Fe–F bond distances ranging from 1.88–2.06 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and 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 distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one 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 distorted trigonal non-coplanar geometry to three Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF3 by Materials Project

LiFeF3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent FeF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 35–73°. There are a spread of Li–F bond distances ranging from 1.85–2.11 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, edges with two equivalent FeF6 octahedra, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Fe–F bond distances ranging from 2.02–2.22 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form corner-sharing FLi2Fe2 trigonal pyramids. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.98–2.22 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five FeF4 tetrahedra and edges with two LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.92–2.11 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.99–2.21 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with three LiF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Fe–F bond distances ranging from 1.83–1.87 Å. In the second Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with four LiF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Fe–F bond distances ranging from 1.82–1.88 Å. In the third Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with five LiF6 octahedra and a cornercorner with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Fe–F bond distances ranging from 1.83–1.86 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. 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 distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. 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 distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. 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 two equivalent Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the twelfth 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 Li3FeF6 by Materials Project

Li3FeF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.04 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 1.91–2.45 Å. In the third Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with five FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–52°. There are a spread of Li–F bond distances ranging from 1.95–2.10 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 equivalent LiF5 square pyramids. There is two shorter (1.93 Å) and four longer (1.98 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 LiF5 square pyramids. There are a spread of Fe–F bond distances ranging from 1.94–1.99 Å. There are six 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 to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the fifth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one Fe3+ atom.

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. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There is two shorter (1.88 Å) and one longer (1.96 Å) Li–F bond length. 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 1.87–2.63 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–48°. There are a spread of Fe–F bond distances ranging from 1.88–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent 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 trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Li–F bond distances ranging from 2.04–2.17 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 45–57°. There are a spread of Fe–F bond distances ranging from 1.90–2.04 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 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 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with three equivalent LiF5 square pyramids and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.23 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with six equivalent LiF5 square pyramids. There are a spread of Fe–F bond distances ranging from 1.85–2.03 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.82–2.06 Å. There are five 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 trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth F1- site, F1- is bonded in a 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.

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 five equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.00 Å. Fe3+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.85–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one 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 150 degrees geometry to one Li1+ and one Fe3+ atom. 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 Li2FeF4 by Materials Project

Li2FeF4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra, corners with three LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–71°. There are a spread of Li–F bond distances ranging from 1.84–1.90 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra, corners with two LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Li–F bond distances ranging from 1.84–1.95 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with three FeF6 octahedra, corners with four LiF4 tetrahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–F bond distances ranging from 1.84–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra, corners with three LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–83°. There are a spread of Li–F bond distances ranging from 1.84–1.95 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra, corners with three LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–83°. There are a spread of Li–F bond distances ranging from 1.84–1.95 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with three FeF6 octahedra, corners with four LiF4 tetrahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–F bond distances ranging from 1.84–1.99 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra, corners with two LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Li–F bond distances ranging from 1.84–1.94 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra, corners with three LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 16–71°. There are a spread of Li–F bond distances ranging from 1.84–1.89 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, corners with eight LiF4 tetrahedra, corners with two LiF4 trigonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–F bond distances ranging from 2.01–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, edges with two LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–F bond distances ranging from 1.99–2.46 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, corners with five LiF4 tetrahedra, a cornercorner with one LiF4 trigonal pyramid, edges with two LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–F bond distances ranging from 1.99–2.45 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, corners with eight LiF4 tetrahedra, corners with two LiF4 trigonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of Fe–F bond distances ranging from 2.01–2.43 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. 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 Fe2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe2+ atom. In the thirteenth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Fe2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the sixteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗