Materials Data on NaFeRuO4 by Materials Project

Abstract

NaRuFeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent FeO6 octahedra and edges with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ru–O bond distances ranging from 1.98–2.08 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent RuO6 octahedra and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 2.01–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, one Ru4+, and two equivalent Fe3+ atoms to form distorted ONa2Fe2Ru trigonal bipyramids that share corners with four equivalent ONa2Fe3 square pyramids, corners with four equivalent ONa2Fe2Ru trigonal bipyramids, and edges with three equivalent ONa2Fe3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Fe3+ atoms to form distorted ONa2Fe3 square pyramids that share corners with four equivalent ONa2Fe2Ru trigonal bipyramids, edges with four equivalent ONa2Fe3 square pyramids, and edges with three equivalent ONa2Fe2Ru trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two equivalent Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Ru4+ atoms.