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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb6Al2(Sb2O7)3 by Materials Project

Rb6Al2(Sb2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.35 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.28 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.26 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.97 Å) Sb–O bond length. In the second Sb5+ site, Sb5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.95 Å) and one longer (2.00 Å) Sb–O bond length. In the third Sb5+ site, Sb5+ is bonded in a 3-coordinate geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Sb5+, and one O2- atom. The O–O bond length is 2.98 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Al3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fifth O2- site, O2- is bonded in a distorted hexagonal planar geometry to six O2- atoms. All O–O bond lengths are 2.98 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Sb5+, and one O2- atom.

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 Rb6Al4(Sb2O7)3 by Materials Project

Rb6Al4(Sb2O7)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.52 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.27 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.51 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.79 Å) Al–O bond length. There are three inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.91 Å) and two longer (1.97 Å) Sb–O bond length. In the second Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (1.98 Å) Sb–O bond length. In the third Sb4+ site, Sb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.96 Å) and one longer (2.01 Å) Sb–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Al3+, and one Sb4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Rb1+, one Al3+, and one Sb4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Sb4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Al3+, and one Sb4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms.

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 Sb2O7 by Materials Project

Sb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are four shorter (1.99 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Sb and one O atom. The O–O bond length is 2.07 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗