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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 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 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 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 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 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 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 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 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↗