Materials Data on Ba4Os6ClO18 by Materials Project

Abstract

Ba4Os6O18Cl crystallizes in the cubic I23 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.69–2.92 Å. The Ba–Cl bond length is 3.04 Å. Os+4.83+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with four equivalent OsO6 octahedra, corners with two equivalent ClBa4O6 tetrahedra, and an edgeedge with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Os–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Os+4.83+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Os+4.83+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. Cl1- is bonded to four equivalent Ba2+ and six equivalent O2- atoms to form distorted ClBa4O6 tetrahedra that share corners with twelve equivalent OsO6 octahedra. The corner-sharing octahedral tilt angles are 40°.