Materials Data on BaO6 by Materials Project

Abstract

BaO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.32 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ba and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom.