Materials Data on Ba(H2O3)2 by Materials Project

Abstract

Ba(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ba(H2O3)2 sheets oriented in the (1, 0, 0) direction. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.84 Å) and four longer (2.87 Å) Ba–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. There are three 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 one Ba and one H atom. In the third O site, O is bonded in a 1-coordinate geometry to one Ba and two H atoms.