Materials Data on BaCl2O by Materials Project
BaOCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to two equivalent O and seven Cl atoms. Both Ba–O bond lengths are 2.76 Å. There are a spread of Ba–Cl bond distances ranging from 3.19–3.29 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three equivalent Ba and one O atom. In the second Cl site, Cl is bonded to four equivalent Ba atoms to form a mixture of distorted corner and edge-sharing ClBa4 tetrahedra.
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