Materials Data on NaNd2OsO6 by Materials Project

Abstract

NaNd2OsO6 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 OsO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are four shorter (2.31 Å) and two longer (2.35 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. Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There is four shorter (1.99 Å) and two longer (2.00 Å) Os–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 Os5+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Nd3+, and one Os5+ atom to form distorted corner-sharing ONaNd2Os trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three equivalent Nd3+, and one Os5+ atom.