Materials Data on NaLa2RuO6 by Materials Project

Abstract

NaLa2RuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Na–O bond distances ranging from 2.31–2.37 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent La3+, and one Ru5+ atom to form distorted corner-sharing ONaLa2Ru tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent La3+, and one Ru5+ atom.