Materials Data on Al4(FeO4)3 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1319355· OSTI ID:1319355

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1319355
• Report Number(s): mvc-15002
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Fe-O
Al4(FeO4)3
crystal structure