Materials Data on BaO4 by Materials Project

Abstract

BaO4 crystallizes in the monoclinic P2_1/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 2.65–3.24 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Ba and one O atom to form a mixture of distorted edge and corner-sharing OBa3O trigonal pyramids. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a 4-coordinate geometry to three 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 trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to three equivalent Ba and one O atom.