Materials Data on Ba(H2O3)2 by Materials Project

Abstract

Ba(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.43 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Ba and one H atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two H atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two H atoms.