Materials Data on NaRuO2 by Materials Project

Abstract

NaRuO2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.59 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.69 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. There are four inequivalent Ru3+ sites. In the first Ru3+ site, Ru3+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.09–2.12 Å. In the second Ru3+ site, Ru3+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are four shorter (2.10 Å) and two longer (2.11 Å) Ru–O bond lengths. In the third Ru3+ site, Ru3+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.09–2.11 Å. In the fourth Ru3+ site, Ru3+ is bonded to six O2- atoms to form edge-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.10–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Ru3+ atoms to form edge-sharing ONa3Ru3 octahedra. In the second O2- site, O2- is bonded to three Na1+ and three Ru3+ atoms to form edge-sharing ONa3Ru3 octahedra. In the third O2- site, O2- is bonded to three Na1+ and three Ru3+ atoms to form edge-sharing ONa3Ru3 octahedra. In the fourth O2- site, O2- is bonded to three Na1+ and three Ru3+ atoms to form edge-sharing ONa3Ru3 octahedra. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Ru3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Ru3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Ru3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Ru3+ atoms.