Materials Data on NaNd2RuO6 by Materials Project

Abstract

NaNd2RuO6 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 35–41°. There are four shorter (2.30 Å) and two longer (2.34 Å) Na–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.96 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 35–41°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Nd3+, and one Ru5+ atom to form distorted corner-sharing ONaNd2Ru trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Ru5+ atom.