Materials Data on CaH12(BrO3)2 by Materials Project

Abstract

Ca(H2O)6(Br)2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of two hydrobromic acid molecules and one Ca(H2O)6 ribbon oriented in the (0, 0, 1) direction. In the Ca(H2O)6 ribbon, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.45 Å) and six longer (2.64 Å) Ca–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms.