Materials Data on Na3RuO4 by Materials Project

Abstract

Na3RuO4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with four RuO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent RuO6 octahedra, edges with three RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Na–O bond distances ranging from 2.30–2.67 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with six NaO6 octahedra, and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are four shorter (2.35 Å) and two longer (2.43 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent NaO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are four shorter (2.30 Å) and two longer (2.83 Å) Na–O bond lengths. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three RuO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ru5+ atoms to form a mixture of edge and corner-sharing ONa3Ru3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded to four Na1+ and two Ru5+ atoms to form distorted ONa4Ru2 octahedra that share corners with six ONa4Ru2 octahedra and edges with seven ONa3Ru3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifth O2- site, O2- is bonded to five Na1+ and one Ru5+ atom to form distorted ONa5Ru octahedra that share corners with six ONa4Ru2 octahedra and edges with five ONa3Ru3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.