Materials Data on Ba(H2O3)2 by Materials Project

Abstract

Ba(H2O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to one H and ten O atoms. The Ba–H bond length is 2.76 Å. There are a spread of Ba–O bond distances ranging from 2.58–3.18 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.28 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.48 Å) H–O bond length. 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 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 fourth H site, H is bonded in a distorted linear geometry to one Ba and two O atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth 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 seventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are twelve 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 single-bond geometry to two Ba and one H atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ba and one O atom. The O–O bond length is 1.38 Å. In the fourth O site, O is bonded in a water-like geometry to two Ba and two H atoms. 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 two Ba and one H atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba, one H, and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one H atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Ba and one O atom. The O–O bond length is 1.33 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ba and one O atom.