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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaRuO2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaRuO2 by Materials Project

NaRuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–O bond lengths are 2.39 Å. Ru3+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ru–O bond lengths are 2.11 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ru3+ atoms to form a mixture of corner and edge-sharing ONa3Ru3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2023

NaRuO2: Kitaev-Heisenberg exchange in triangular-lattice setting

Abstract Kitaev exchange, a new paradigm in quantum magnetism research, occurs for 90° metal-ligand-metal links, $${t}_{2g}^{5}$$ t 2 g 5 transition ions, and sizable spin-orbit coupling. It is being studied in honeycomb compounds but also on triangular lattices. While for the former it is known by now that the Kitaev intersite couplings are ferromagnetic, for the latter the situation is unclear. Here we pin down the exchange mechanisms and determine the effective coupling constants in the $${t}_{2g}^{5}$$ t 2 g 5 triangular-lattice material NaRuO 2 , recently found to host a quantum spin liquid ground state. We show that, compared to honeycomb compounds, the characteristic triangular-lattice cation surroundings dramatically affect exchange paths and effective coupling parameters, changing the Kitaev interactions to antiferromagnetic. Quantum chemical analysis combined with subsequent effective spin model simulations provide perspective onto the nature of the experimentally observed quantum spin liquid—it seemingly implies fairly large antiferromagnetic second-neighbor isotropic exchange, and the atypical proximity to ferromagnetic order is related to ferromagnetic nearest-neighbor Heisenberg coupling.

36 MATERIALS SCIENCE↗