Materials Data on K2RuO4 by Materials Project

Abstract

K2RuO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent RuO4 tetrahedra and edges with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.74–2.86 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.36 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 19–67°. There are a spread of Ru–O bond distances ranging from 1.78–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ru6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ru6+ atom.