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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al4(FeO4)3 by Materials Project

Al4(FeO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.90 Å) and two longer (1.91 Å) Fe–O bond length. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.78–1.97 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.95 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with four AlO6 octahedra. There is four shorter (1.91 Å) and two longer (1.97 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.93 Å) Al–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Fe and one Al atom. In the second O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the third O site, O is bonded to one Fe and three Al atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the fourth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms. In the seventh O site, O is bonded to one Fe and three Al atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the eighth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4(FeO4)3 by Materials Project

Al4(FeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.89 Å) and one longer (1.93 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 1.78–1.95 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.99 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Fe and two Al atoms. In the second O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the third O site, O is bonded in a trigonal planar geometry to two Fe and one Al atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Fe and one Al atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Fe and three Al atoms. In the tenth O site, O is bonded in a water-like geometry to two Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Fe and three Al atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Al atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Fe and three Al atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Al atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms. In the twenty-third O site, O is bonded in a distorted trigonal pyramidal geometry to one Fe and three Al atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4(FeO4)3 by Materials Project

Al4(FeO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.95 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.90 Å) and one longer (1.95 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is three shorter (1.88 Å) and one longer (1.93 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the sixth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 1.78–1.94 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Fe and two Al atoms. In the second O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the third O site, O is bonded in a trigonal planar geometry to two Fe and one Al atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Fe and one Al atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Fe and three Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the tenth O site, O is bonded in a water-like geometry to two Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Fe and three Al atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Al atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one Al atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Fe and three Al atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one Fe and two Al atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms. In the twenty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms. In the twenty-third O site, O is bonded in a distorted trigonal pyramidal geometry to one Fe and three Al atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4(FeO4)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 Al2(FeO3)3 by Materials Project

Al4(FeO4)3(FeO2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Al4(FeO4)3 sheet oriented in the (0, 0, 1) direction and one FeO2 sheet oriented in the (0, 0, 1) direction. In the Al4(FeO4)3 sheet, 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 four equivalent AlO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with six equivalent FeO6 octahedra. There are two shorter (1.95 Å) and four longer (2.10 Å) Fe–O bond lengths. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three FeO6 octahedra and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Al–O bond distances ranging from 1.69–1.85 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Fe and one Al atom to form a mixture of distorted corner and edge-sharing OAlFe3 tetrahedra. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Fe atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the FeO2 sheet, Fe is bonded to six O atoms to form distorted edge-sharing FeO6 octahedra. There are two shorter (1.94 Å) and four longer (2.07 Å) Fe–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Fe atoms.

36 MATERIALS SCIENCE↗