Materials Data on Ba3AlHO4 by Materials Project

Abstract

Ba3AlO4H crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent H1- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (2.96 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.78–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent H1- and six O2- atoms. There are one shorter (2.88 Å) and one longer (3.04 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.67–2.87 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.80 Å) Al–O bond length. H1- is bonded to six Ba2+ atoms to form distorted corner-sharing HBa6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one Al3+ atom.