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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaAl2O6 by Materials Project

BaAl2O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.12 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one Al atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl2O6 by Materials Project

BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.36 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.95 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba, one Al, and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Al atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ba and one Al atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Al atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ba and one O atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ba and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl2O6 by Materials Project

BaAl2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.25 Å. Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ba and one Al atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Al atoms. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Al atom.

36 MATERIALS SCIENCE↗