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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaAl2Sb2O7 by Materials Project

BaAl2Sb2O7 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 pentagonal pyramids that share corners with six equivalent AlO4 tetrahedra. All Ba–O bond lengths are 2.82 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent BaO6 pentagonal pyramids and a cornercorner with one AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.79 Å) Al–O bond length. Sb3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sb–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Al4(Sb2O7)3 by Materials Project

Ba3Al4(Sb2O7)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.05 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SbO4 tetrahedra and an edgeedge with one SbO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.87 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one SbO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.83 Å. There are three inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to four O2- atoms to form SbO4 tetrahedra that share corners with two AlO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.88–1.94 Å. In the second Sb4+ site, Sb4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.90–2.00 Å. In the third Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Sb4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Al3+ and one Sb4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Sb4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Sb4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Sb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Al2(Sb2O7)3 by Materials Project

Ba3Al2(Sb2O7)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.21 Å. Al3+ is bonded to five O2- atoms to form distorted AlO5 square pyramids that share a cornercorner with one SbO5 trigonal bipyramid and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.78–1.91 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one AlO5 square pyramid, corners with two SbO5 trigonal bipyramids, and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.88–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form distorted SbO5 trigonal bipyramids that share a cornercorner with one SbO5 trigonal bipyramid, an edgeedge with one AlO5 square pyramid, and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.88–2.11 Å. In the third Sb5+ site, Sb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.86–2.14 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Al3+, and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Al3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one Al3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2AlSb3O8 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 BaAl4(SbO6)2 by Materials Project

BaAl4(SbO6)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (3.15 Å) Ba–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SbO6 octahedra, edges with two equivalent AlO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent AlO6 octahedra and edges with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Al3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Al3+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Al3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗