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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1319321
- Report Number(s):
- mvc-14924
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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