Materials Data on K(OsO3)2 by Materials Project

Abstract

KOs2O6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.21 Å. 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 a mixture of edge and corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Os–O bond distances ranging from 1.93–1.99 Å. In the second Os+5.50+ site, Os+5.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing OsO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Os–O bond distances ranging from 1.89–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Os+5.50+ atoms. In the second O2- site, O2- is bonded in a 3-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 three equivalent K1+ and two Os+5.50+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Os+5.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Os+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Os+5.50+ atoms.