Materials Data on K3Na(RuO4)2 by Materials Project

Abstract

K3Na(RuO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.19 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 2.78–3.18 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ru–O bond distances ranging from 1.78–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, 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 6-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Ru6+ atom.