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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
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
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
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.
Li2(FeO2)3 crystallizes in the triclinic P1 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 distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Li–O bond distances ranging from 2.09–2.37 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight LiO6 octahedra, edges with two LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. 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 five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight LiO6 octahedra, edges with two LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Fe–O bond distances ranging from 2.00–2.19 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–46°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the second O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the third O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the fourth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the fifth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the sixth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the seventh O site, O is bonded in a 5-coordinate geometry to two Li and three Fe atoms. In the eighth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the ninth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the tenth O site, O is bonded to two Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the eleventh O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids. In the twelfth O site, O is bonded to two Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe3 trigonal bipyramids.
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
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
Li5(FeO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–61°. There are a spread of Li–O bond distances ranging from 1.87–1.91 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–61°. There are a spread of Li–O bond distances ranging from 1.87–1.91 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.47 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Fe–O bond distances ranging from 2.05–2.17 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Fe–O bond distances ranging from 2.05–2.17 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 2.03–2.13 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.14–2.19 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, 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 2.04–2.12 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.13–2.20 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 2.04–2.12 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 2.03–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the second O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the third O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form distorted edge-sharing OLi3Fe3 pentagonal pyramids. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the sixth O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the ninth O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form distorted edge-sharing OLi3Fe3 pentagonal pyramids. In the twelfth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Fe+2.75+ atoms to form edge-sharing OLi3Fe3 octahedra. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Fe+2.75+ atoms.
Li3Nb(FeO2)4 is Caswellsilverite-derived structured and 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 six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.06–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.20 Å) and four longer (2.35 Å) Li–O bond lengths. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.02 Å) and four longer (2.06 Å) Nb–O bond lengths. There are three inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.12 Å) and four longer (2.21 Å) Fe–O bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with two equivalent NbO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.12 Å) and four longer (2.21 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Nb2+, and two equivalent Fe+2.75+ atoms to form OLi3NbFe2 octahedra that share corners with six equivalent OLi3NbFe2 octahedra and edges with twelve OLi2NbFe3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Nb2+, and three Fe+2.75+ atoms to form OLi2NbFe3 octahedra that share corners with six equivalent OLi2NbFe3 octahedra and edges with twelve OLi3NbFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Fe+2.75+ atoms to form OLi2Fe4 octahedra that share corners with six equivalent OLi2Fe4 octahedra and edges with twelve OLi3NbFe2 octahedra. The corner-sharing octahedral tilt angles are 0°.