Materials Data on Al5(FeO4)3 by Materials Project

Abstract

Fe3Al5O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.86 Å) and two longer (1.96 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.87–1.99 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- 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 1.91–1.95 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six FeO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Fe3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded to one Fe3+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Fe tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded to one Fe3+ and three Al3+ atoms to form distorted edge-sharing OAl3Fe tetrahedra.