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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
Li4Cr3FeO8 is alpha Po-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 three equivalent CrO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are three shorter (2.16 Å) and three longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Cr–O bond lengths are 2.04 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Cr–O bond lengths are 2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Fe–O bond lengths are 2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
Li3Cr2Fe3O10 crystallizes in the triclinic P-1 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 a cornercorner with one LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent FeO6 octahedra, edges with two FeO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Li–O bond distances ranging from 1.97–2.36 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Cr–O bond distances ranging from 1.82–2.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent CrO6 octahedra, corners with two equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent LiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr4+, and three Fe3+ atoms to form a mixture of edge and corner-sharing OLiCrFe3 square pyramids. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cr4+ atoms to form a mixture of edge and corner-sharing OLi3Cr2 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cr4+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+, one Cr4+, and two Fe3+ atoms to form OLi2CrFe2 square pyramids that share corners with six OLi3Cr2 square pyramids and edges with seven OLiCrFe3 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+, one Cr4+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3CrFe square pyramids.
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