Materials Data on K(OsO3)2 by Materials Project

Abstract

KOs2O6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.99 Å) and three longer (3.35 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with twelve OsO6 octahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are three shorter (3.14 Å) and three longer (3.17 Å) K–O bond lengths. There are two inequivalent Os+5.50+ sites. In the first Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent KO6 octahedra and corners with six OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Os–O bond distances ranging from 1.92–1.94 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with three equivalent KO6 octahedra and corners with six equivalent OsO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. All Os–O bond lengths are 1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Os+5.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Os+5.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Os+5.50+ atoms.