Materials Data on BaBr2O7 by Materials Project

Abstract

BaO7Br2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.07 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.69 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 1.68 Å. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one Br atom. The O–Br bond length is 1.69 Å. In the fourth O site, O is bonded in a single-bond geometry to one Ba atom. Br is bonded in a trigonal non-coplanar geometry to three O atoms.