Materials Data on CaH8(BrO6)2 by Materials Project

Abstract

(CaH3O8Br)2(H2O)2(H3O2Br)2O2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one hydrogen peroxide molecule; two hypobromous acid;hydrate molecules; two water molecules; and one CaH3O8Br ribbon oriented in the (1, 0, 0) direction. In the CaH3O8Br ribbon, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.71 Å. There are three 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 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. 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 (1.42 Å) H–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ca, one H, and one Br atom. The O–Br bond length is 2.21 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.36 Å) O–O bond length. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one H, and one Br atom. The O–Br bond length is 1.91 Å. Br is bonded in a linear geometry to two O atoms.