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DOE OSTI2020

Materials Data on Fe2CoO4 by Materials Project

CoFe2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent FeO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.09 Å) and two longer (2.15 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Co2+ atoms.

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Materials Data on Fe2CoO4 by Materials Project

CoFe2O4 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.07–2.11 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.08–2.13 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Co2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Co2+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Co2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Co2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Co2+ atoms.

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Materials Data on FeCoO4 by Materials Project

CoFeO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight equivalent CoO6 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with eight equivalent FeO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is four shorter (1.86 Å) and two longer (1.89 Å) Co–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one Co atom. In the second O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Co atoms.

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Materials Data on Fe(CoO3)2 by Materials Project

Fe(CoO3)2 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Fe(CoO3)2 sheet oriented in the (2, 0, -1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent CoO6 octahedra. There is four shorter (1.96 Å) and two longer (2.01 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent CoO6 octahedra. There is one shorter (1.88 Å) and five longer (1.90 Å) Co–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Co atoms.

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Materials Data on FeCo3O8 by Materials Project

FeCo3O8 is Rutile-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (1.95 Å) and three longer (2.06 Å) Fe–O bond lengths. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.85–1.89 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Co atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Co atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three equivalent Co atoms.

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Materials Data on FeCo9O20 by Materials Project

Fe(Co2O5)2(Lix0CoO2)5 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe(Co2O5)2 sheet oriented in the (0, 0, 1) direction and one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. In the Fe(Co2O5)2 sheet, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share an edgeedge with one FeO6 octahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the Lix0CoO2 sheet, there are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the third Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms.

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Materials Data on Fe2Co3O10 by Materials Project

Fe2Co3O10 is trigonal omega-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Fe2Co3O10 sheet oriented in the (-1, 0, 2) direction. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. All Fe–O bond lengths are 1.97 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the third 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 1.98–2.05 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.89 Å) and four longer (1.91 Å) Co–O bond length. In the second Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the third Co site, Co is bonded to six O atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent CoO6 octahedra and edges with four FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.90 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms.

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Materials Data on Fe2CoO4 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

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Materials Data on Fe5Co3O16 by Materials Project

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Materials Data on Fe2CoO6 by Materials Project

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Materials Data on Fe3Co5O16 by Materials Project

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Materials Data on FeCo3O8 by Materials Project

FeCo3O8 is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. There are twelve inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.93 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–1.95 Å. In the seventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the eighth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.94 Å. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the twelfth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share edges with two FeO6 octahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Fe and two Co atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Fe and two Co atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Co atoms. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Fe and two Co atoms. In the twenty-fifth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to three Co atoms. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Fe and two Co atoms.

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Materials Data on FeCo3O8 by Materials Project

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Materials Data on FeCoO4 by Materials Project

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Materials Data on FeCoO2 by Materials Project

CoFeO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent O2- atoms to form edge-sharing FeO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Fe–O bond length. Co2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.84 Å. O2- is bonded to three equivalent Fe2+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OFe3Co trigonal pyramids.

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Materials Data on Fe(CoO3)2 by Materials Project

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Materials Data on Fe2CoO6 by Materials Project

Fe2CoO6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. 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 four equivalent CoO6 octahedra, corners with six FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six FeO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with six FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Co–O bond distances ranging from 1.86–1.88 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–O bond distances ranging from 1.83–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Fe and one Co atom. In the second O site, O is bonded in a trigonal planar geometry to two Fe and one Co atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Fe and one Co atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Fe and one Co atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one Co atom. In the ninth O site, O is bonded in a trigonal planar geometry to two Fe and one Co atom.

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Materials Data on Fe19Co5O32 by Materials Project

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