Materials Data on CsK5Ru2O9 by Materials Project

Abstract

CsK5Ru2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.41 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.92 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent RuO4 tetrahedra and corners with four equivalent RuO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.66–2.98 Å. There are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with four equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 8–43°. There are a spread of Ru–O bond distances ranging from 1.83–1.96 Å. In the second Ru6+ site, Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 21–68°. There is one shorter (1.79 Å) and three longer (1.82 Å) Ru–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three K1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two K1+, and one Ru6+ atom. In the fifth O2- site, O2- is bonded to five K1+ and one Ru6+ atom to form distorted OK5Ru octahedra that share corners with two equivalent OCsK4Ru octahedra, edges with two equivalent OK5Ru octahedra, and a faceface with one OCsK4Ru octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth O2- site, O2- is bonded to one Cs1+, four K1+, and one Ru6+ atom to form a mixture of distorted corner and face-sharing OCsK4Ru octahedra. The corner-sharing octahedral tilt angles are 46°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Ru6+ atom.