Materials Data on Ba5Si(Cl3O2)2 by Materials Project

Abstract

Ba5SiO4Cl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.94 Å. There are a spread of Ba–Cl bond distances ranging from 3.14–3.54 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both Ba–O bond lengths are 2.68 Å. There are a spread of Ba–Cl bond distances ranging from 3.06–3.40 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two O2- and seven Cl1- atoms. There are one shorter (2.64 Å) and one longer (2.72 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.16–3.55 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Ba2+ atoms to form corner-sharing ClBa6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Ba2+ atoms.