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DOE OSTI2025

Pyrochlore NaYbO2: A Potential Quantum Spin Liquid Candidate

The search for quantum spin liquids (QSL) and chemical doping in such materials to explore superconductivity have continuously attracted intense interest. Here, we report the discovery of a potential QSL candidate, pyrochlore-lattice β-NaYbO2. Colorless and transparent NaYbO2 single crystals, layered α-NaYbO2 (∼250 μm on edge) and octahedral β-NaYbO2 (∼50 μm on edge), were grown for the first time. Synchrotron X-ray single-crystal diffraction unambiguously determined that the newfound β-NaYbO2 belongs to the three-dimensional pyrochlore structure characterized by the R3̅m space group, corroborated by synchrotron X-ray and neutron powder diffraction and pair distribution function. Magnetic measurements revealed no long-range magnetic order or spin glass behavior down to 0.4 K with a low boundary spin frustration factor of 17.5, suggesting a potential QSL ground state. Under high magnetic fields, the potential QSL state was broken and spins order. Our findings reveal that NaYbO2 is a fertile playground for studying novel quantum states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on NaYbO2 by Materials Project

NaYbO2 is Caswellsilverite structured and crystallizes in the monoclinic C2/m 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 YbO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.49 Å) and two longer (2.50 Å) Na–O bond lengths. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Yb–O bond lengths are 2.32 Å. O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing ONa3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaYbO2 by Materials Project

NaYbO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.37 Å) and two longer (2.71 Å) Na–O bond lengths. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent YbO6 octahedra, edges with four equivalent YbO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.25 Å) and four longer (2.37 Å) Yb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.37 Å) and one longer (2.71 Å) O–Na bond lengths. There are one shorter (2.25 Å) and two longer (2.37 Å) O–Yb bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing ONa3Yb3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.37 Å) and one longer (2.71 Å) O–Na bond lengths. There are one shorter (2.25 Å) and two longer (2.37 Å) O–Yb bond lengths.

36 MATERIALS SCIENCE↗