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At least 127 records · Page 7
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DOE OSTI2020

Materials Data on Li8Fe7O15 by Materials Project

Li8Fe7O15 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 1.95–2.24 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO6 octahedra, corners with three FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Fe–O bond distances ranging from 1.90–2.17 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, edges with three FeO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.02 Å) and four longer (2.10 Å) Fe–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded to two equivalent Li and four equivalent Fe atoms to form OLi2Fe4 octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O site, O is bonded to two Li and four Fe atoms to form OLi2Fe4 octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O site, O is bonded to four Li and two equivalent Fe atoms to form a mixture of edge and corner-sharing OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fifth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with six OLi4Fe2 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O site, O is bonded to two Li and four Fe atoms to form a mixture of edge and corner-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eighth O site, O is bonded to three Li and three equivalent Fe atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(FeO2)2 by Materials Project

Li(FeO2)2 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.95–1.97 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.77–1.96 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with six LiO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the eighth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(FeO3)2 by Materials Project

Li3(FeO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There is four shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There is four shorter (1.94 Å) and two longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the second O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the third O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe2O9 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 Li2FeO2 by Materials Project

Li2FeO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six equivalent FeO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with three equivalent FeO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. Fe2+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent FeO6 octahedra, and edges with six equivalent LiO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.36 Å) Fe–O bond lengths. O2- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(FeO2)3 by Materials Project

Li2(FeO2)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. There are two shorter (2.03 Å) and two longer (2.10 Å) Li–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.08 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the second O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe5O12 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 Li3(FeO2)4 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 Li4Fe7O12 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 LiFeO2 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 LiFe5O8 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 Li6FeO4 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 Li(FeO2)2 by Materials Project

Li(FeO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.13–2.31 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of corner and edge-sharing OLi2Fe3 square pyramids. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe3O8 by Materials Project

Li3Fe3O8 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Li–O bond distances ranging from 2.12–2.34 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.79–1.93 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded to two Li and two Fe atoms to form a mixture of edge and corner-sharing OLi2Fe2 trigonal pyramids. In the third O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 tetrahedra. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the sixth O site, O is bonded to two Li and two Fe atoms to form a mixture of edge and corner-sharing OLi2Fe2 trigonal pyramids. In the seventh O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 tetrahedra. In the eighth O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe3O8 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 Li5Fe5O12 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 Li2(FeO2)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 Li3FeO4 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↗