Materials Data on K3Na(RuO4)2 by Materials Project

Abstract

K3Na(RuO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 3.01 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra. All Na–O bond lengths are 2.40 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.77 Å) and three longer (1.81 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and one Ru6+ atom.