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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaCl2O11 by Materials Project

BaO11Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent ClO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Both O–O bond lengths are 1.47 Å. In the sixth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. The O–O bond length is 1.47 Å. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCl2O11 by Materials Project

BaO11Cl2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two BaO11Cl2 sheets oriented in the (0, 1, 0) direction. Ba is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.47 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Cl atom. The O–Cl bond length is 1.46 Å. In the ninth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the eleventh O site, O is bonded in a water-like geometry to one Ba and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗