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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Al2(SeO4)3 by Materials Project

Al2(SeO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.92 Å) Al–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2(SeO4)3 by Materials Project

Al2(SeO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There is two shorter (1.64 Å) and two longer (1.67 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Se–O bond distances ranging from 1.65–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2(SeO4)3 by Materials Project

Al2(SeO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.87 Å) and three longer (1.88 Å) Al–O bond length. Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2(SeO4)3 by Materials Project

Al2Se3O10O2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two Al2Se3O10 ribbons oriented in the (0, 0, 1) direction. In each Al2Se3O10 ribbon, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.88 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–2.13 Å. In the second Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.93 Å. In the third Se6+ site, Se6+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Se6+ and one O2- atom. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Al3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Al3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one O2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗