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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↗
DOE OSTI2020

Materials Data on Li2FeF4 by Materials Project

Li2FeF4 crystallizes in the monoclinic P2_1 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 1.91–2.58 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 1.92–2.35 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–F bond distances ranging from 2.02–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded to three Li1+ and one Fe2+ atom to form distorted FLi3Fe trigonal pyramids that share corners with eight FLi3Fe trigonal pyramids and edges with two FLi2Fe2 trigonal pyramids. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeF5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeF4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeF5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF3 by Materials Project

LiFeF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Li–F bond distances ranging from 1.80–1.94 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra, corners with two equivalent FeF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–F bond distances ranging from 1.84–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one FeF6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 45–73°. There are a spread of Li–F bond distances ranging from 1.86–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent FeF6 octahedra, a cornercorner with one FeF6 pentagonal pyramid, and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Li–F bond distances ranging from 1.85–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–F bond distances ranging from 1.82–1.91 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra, a cornercorner with one FeF6 pentagonal pyramid, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–63°. There are a spread of Li–F bond distances ranging from 1.85–1.93 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with three equivalent FeF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Li–F bond distances ranging from 1.79–1.93 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three FeF6 octahedra, a cornercorner with one FeF6 pentagonal pyramid, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Li–F bond distances ranging from 1.80–2.00 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. There are nine inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with three LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.01–2.26 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 tetrahedra, edges with two FeF6 octahedra, and an edgeedge with one FeF6 pentagonal pyramid. There are a spread of Fe–F bond distances ranging from 1.99–2.30 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra, edges with two FeF6 octahedra, and an edgeedge with one FeF6 pentagonal pyramid. There are a spread of Fe–F bond distances ranging from 1.93–2.20 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 two FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.96–2.27 Å. In the fifth 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 1.96–2.22 Å. In the sixth Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Fe–F bond distances ranging from 2.00–2.73 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.98–2.39 Å. In the eighth Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 pentagonal pyramids that share corners with five LiF4 tetrahedra, edges with two FeF6 octahedra, and an edgeedge with one LiF4 tetrahedra. There are a spread of Fe–F bond distances ranging from 1.97–2.40 Å. In the ninth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.99–2.51 Å. There are twenty-seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form distorted corner-sharing FLiFe3 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the fifth 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 sixth 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 seventh F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the tenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the eleventh 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 twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the seventeenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the twenty-first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Fe2+ atom. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twenty-third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the twenty-sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Fe2+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeF5 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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 in a see-saw-like geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.93 Å. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.93 Å) and four longer (1.98 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF6 by Materials Project

LiFeF6 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Li–F bond distances ranging from 2.05–2.12 Å. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Fe–F bond lengths are 1.79 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Li and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2F9 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF3 by Materials Project

LiFeF3 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 trigonal pyramids that share corners with four FeF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Li–F bond distances ranging from 1.78–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Li–F bond distances ranging from 1.81–1.95 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. There are three inequivalent Fe2+ sites. In the first 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 1.87–2.32 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with three FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.02–2.22 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with three FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.98–2.24 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded to one Li1+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeF3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗