Materials Data on BaH2O3 by Materials Project

Abstract

BaH2O3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Ba and two equivalent H atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent H atoms. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ba atoms.