Materials Data on BaH5BrO3 by Materials Project

Abstract

BaH5O3Br crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaH5O3Br sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.82 Å. There are one shorter (3.36 Å) and four longer (3.47 Å) Ba–Br bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five H1+ atoms. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.