Materials Data on Ba(HO2)2 by Materials Project

Abstract

Ba(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to one H and eleven O atoms. The Ba–H bond length is 2.99 Å. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to one Ba and two O atoms. There is one shorter (1.14 Å) and one longer (1.32 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 (1.46 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three 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.