Materials Data on Ba5As3ClO12 by Materials Project

Abstract

Ba5As3O12Cl crystallizes in the hexagonal P6_3/m 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 nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.10 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.14 Å. Both Ba–Cl bond lengths are 3.35 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one As5+ atom. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted face-sharing ClBa6 octahedra.