Materials Data on Ba(H2O3)2 by Materials Project

Abstract

Ba(H2O3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.92 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 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 (1.13 Å) and one longer (1.33 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 Ba and one H atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a water-like geometry to one Ba and two H atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba, one H, and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one H atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one H atom.