Materials Data on BaBr2O11 by Materials Project

Abstract

BaO11Br2 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 BrO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.63 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one Br atom. The O–Br bond length is 1.66 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two O atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) O–O bond length. 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. Br is bonded to four O atoms to form BrO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra.