Materials Data on Ba5Os3ClO15 by Materials Project

Abstract

Ba5(OsO5)3Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.27 Å. There are one shorter (3.46 Å) and one longer (3.65 Å) Ba–Cl bond lengths. In the second 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 2.76–2.83 Å. Os7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.75 Å) and four longer (1.87 Å) Os–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 Os7+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Os7+ atom to form a mixture of distorted edge and corner-sharing OBa3Os tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Os7+, and one Cl1- atom. The O–Cl bond length is 3.47 Å. Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.