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At least 55 records · Page 3
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DOE OSTI2020

Materials Data on Li8Fe(O2F)2 by Materials Project

Li8Fe(O2F)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two equivalent F1- atoms to form LiO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra, corners with six LiO3F tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–52°. There is one shorter (1.88 Å) and one longer (1.94 Å) Li–O bond length. There is one shorter (1.95 Å) and one longer (1.97 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. The Li–F bond length is 1.91 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra, corners with six LiO2F2 tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with three LiO2F2 tetrahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. The Li–F bond length is 2.00 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.46 Å. Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with twelve LiO2F2 tetrahedra and edges with six LiO2F2 tetrahedra. There are two shorter (2.06 Å) and two longer (2.25 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. F1- is bonded in a 4-coordinate geometry to four Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe3(OF3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2O2F3 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 LiFe2OF3 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 Li3Fe3OF7 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 Li3Fe10O7F9 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 Li6Fe(O2F)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4FeOF5 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 Li3Fe4(OF3)3 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 Li4Fe2OF8 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 Li5FeO4F by Materials Project

Li5FeO4F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to three O and one F atom. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. The Li–F bond length is 1.89 Å. In the third Li site, Li is bonded to four O and one F atom to form distorted LiO4F square pyramids that share a cornercorner with one LiO4F square pyramid, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. The Li–F bond length is 1.96 Å. In the fourth Li site, Li is bonded to four O and one F atom to form distorted LiO4F square pyramids that share a cornercorner with one LiO4F square pyramid, corners with two equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4F square pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. The Li–F bond length is 2.00 Å. In the fifth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to three O and one F atom. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. The Li–F bond length is 1.89 Å. Fe is bonded in a 5-coordinate geometry to four O and one F atom. There are a spread of Fe–O bond distances ranging from 1.82–1.88 Å. The Fe–F bond length is 2.44 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Li and one Fe atom to form OLi4Fe trigonal bipyramids that share corners with four OLi5Fe octahedra, edges with three OLi5Fe octahedra, and edges with two equivalent FLi4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–66°. In the second O site, O is bonded in a 5-coordinate geometry to four Li and one Fe atom. In the third O site, O is bonded to five Li and one Fe atom to form OLi5Fe octahedra that share a cornercorner with one OLi4Fe trigonal bipyramid, corners with three equivalent FLi4Fe trigonal bipyramids, edges with three equivalent OLi5Fe octahedra, an edgeedge with one FLi4Fe trigonal bipyramid, and edges with two equivalent OLi4Fe trigonal bipyramids. In the fourth O site, O is bonded to five Li and one Fe atom to form distorted OLi5Fe octahedra that share a cornercorner with one FLi4Fe trigonal bipyramid, corners with three equivalent OLi4Fe trigonal bipyramids, edges with three equivalent OLi5Fe octahedra, an edgeedge with one OLi4Fe trigonal bipyramid, and edges with two equivalent FLi4Fe trigonal bipyramids. F is bonded to four Li and one Fe atom to form distorted FLi4Fe trigonal bipyramids that share corners with four OLi5Fe octahedra, edges with three OLi5Fe octahedra, and edges with two equivalent OLi4Fe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe5O5F by Materials Project

LiFe5O5F crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to two O2- and three equivalent F1- atoms to form LiO2F3 trigonal bipyramids that share corners with two FeO5 trigonal bipyramids, corners with six equivalent LiO2F3 trigonal bipyramids, and edges with six FeO4F trigonal bipyramids. There are one shorter (2.09 Å) and one longer (2.21 Å) Li–O bond lengths. There are two shorter (2.05 Å) and one longer (2.08 Å) Li–F bond lengths. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO2F3 trigonal bipyramid, corners with seven FeO5 trigonal bipyramids, and edges with six FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.31 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO2F3 trigonal bipyramid, corners with seven FeO5 trigonal bipyramids, and edges with six FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.28 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO5 trigonal bipyramids, edges with three equivalent LiO2F3 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.22 Å. The Fe–F bond length is 2.23 Å. In the fifth Fe2+ site, Fe2+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO5 trigonal bipyramids, edges with three equivalent LiO2F3 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. The Fe–F bond length is 2.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe2+ atoms to form a mixture of edge and corner-sharing OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+ and four Fe2+ atoms to form OLiFe4 trigonal bipyramids that share corners with eight OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent FLi3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded to one Li1+ and four Fe2+ atoms to form OLiFe4 trigonal bipyramids that share corners with eight OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent FLi3Fe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Fe2+ atoms to form OFe5 trigonal bipyramids that share a cornercorner with one FLi3Fe2 trigonal bipyramid, corners with seven OFe5 trigonal bipyramids, and edges with six OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to five Fe2+ atoms to form OFe5 trigonal bipyramids that share a cornercorner with one FLi3Fe2 trigonal bipyramid, corners with seven OFe5 trigonal bipyramids, and edges with six OFe5 trigonal bipyramids. F1- is bonded to three equivalent Li1+ and two Fe2+ atoms to form FLi3Fe2 trigonal bipyramids that share corners with two OFe5 trigonal bipyramids, corners with six equivalent FLi3Fe2 trigonal bipyramids, and edges with six OLiFe4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2OF3 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 Li2FeOF3 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 LiFe2OF3 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 Li6FeO5F 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 LiFeOF2 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 Li5FeOF5 by Materials Project

Li5FeOF5 is Caswellsilverite-derived structured and crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent FeOF5 octahedra, corners with four LiOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with ten LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 2.02–2.33 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent FeOF5 octahedra, corners with four LiOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with ten LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.09–2.15 Å. In the third Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six LiOF5 octahedra, edges with three equivalent FeOF5 octahedra, and edges with nine LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.04–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six LiOF5 octahedra, edges with three equivalent FeOF5 octahedra, and edges with nine LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. The Li–O bond length is 2.00 Å. There are a spread of Li–F bond distances ranging from 2.07–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with two equivalent FeOF5 octahedra, corners with four LiOF5 octahedra, edges with two equivalent FeOF5 octahedra, and edges with ten LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.04–2.16 Å. Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiOF5 octahedra and edges with twelve LiOF5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Fe–O bond length is 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.19 Å. O2- is bonded to five Li1+ and one Fe2+ atom to form OLi5Fe octahedra that share corners with six FLi5Fe octahedra and edges with twelve FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with four FLi5Fe octahedra, edges with two equivalent OLi5Fe octahedra, and edges with ten FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with six FLi5Fe octahedra, edges with three equivalent OLi5Fe octahedra, and edges with nine FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the third F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with four FLi5Fe octahedra, edges with two equivalent OLi5Fe octahedra, and edges with ten FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with two equivalent OLi5Fe octahedra, corners with four FLi5Fe octahedra, edges with two equivalent OLi5Fe octahedra, and edges with ten FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fifth F1- site, F1- is bonded to five Li1+ and one Fe2+ atom to form FLi5Fe octahedra that share corners with six FLi5Fe octahedra, edges with three equivalent OLi5Fe octahedra, and edges with nine FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–8°.

36 MATERIALS SCIENCE↗