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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al9Fe2(SiO6)4 by Materials Project

Fe2Al9(SiO6)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe+2.50+ 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 56–64°. There are a spread of Fe–O bond distances ranging from 1.88–2.04 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 two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent AlO6 octahedra. There is two shorter (1.84 Å) and four longer (1.99 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Fe+2.50+ and three Al3+ atoms to form distorted corner-sharing OAl3Fe tetrahedra. In the second O2- site, O2- is bonded to one Fe+2.50+ and three Al3+ atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.50+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Fe3(SiO4)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 AlFe3(SiO4)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 Al4Fe(SiO6)2 by Materials Project

FeAl4(SiO6)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is two shorter (1.87 Å) and two longer (1.99 Å) Fe–O bond length. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the fourth O site, O is bonded to one Fe and three Al atoms to form distorted corner-sharing OAl3Fe trigonal pyramids. In the fifth O site, O is bonded in a trigonal planar geometry to one Fe and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Fe2Si5O18 by Materials Project

Fe2Al4Si5O18 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and edges with two equivalent AlO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.20 Å) Fe–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is two shorter (1.73 Å) and two longer (1.79 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent FeO6 octahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗