TY - JOUR
T1 - Characterizing the Structure and Phase Transition of Li2RuO3 Using Variable-Temperature 17O and 7Li NMR Spectroscopy
AU - Reeves, Philip J.
AU - Seymour, Ieuan D.
AU - Griffith, Kent J.
AU - Grey, Clare P.
N1 - Funding Information:
C.P.G., I.D.S., and P.J.R. acknowledge the NorthEast Center for Chemical Energy Storage (NECCES), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under award DE-SC0012583. This work is based upon experiments performed at the SPODI instrument operated by KIT and TUM at the Heinz Maier-Leibnitz Zentrum (MLZ), Garching, Germany. K.J.G. gratefully acknowledges the financial support provided by TUM to perform the neutron scattering measurements and experimental support from beamline scientist Anatoliy Senyshyn. K.J.G. also thanks the EPSRC (EP/M009521/1) for funding. The authors thank Dr. Sian Dutton and Michael Hope for useful discussions and Dr. Matthew Dunstan for help with the high temperature NMR spectroscopy.
Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/4/23
Y1 - 2019/4/23
N2 - Li-excess lithium-ion battery cathode materials and the role that reversible anionic redox may play in their high capacities have generated significant interest, motivating studies of the oxygen local structure. Li2RuO3 is an intriguing Li-excess model compound, which is studied here by local (7Li and 17O MAS NMR) and long-range (X-ray and neutron diffraction) structural probes. Li2RuO3 is often reported as adopting the C2/m or the C/2c space group, which ignores the important role that Ru-Ru dimerization plays in controlling its properties. 17O NMR reveals four oxygen sites confirming the room-temperature P21/m structure proposed by Miura, Y.; Yasui, Y.; Sato, M.; Igawa, N.; Kakurai, K. J. Phys. Soc. Japan 2007, 76, 033705. Through the rationalization of the 17O NMR shifts, at room temperature and through the phase transition (>260 °C), detailed information concerning the electronic structure and locations of the unpaired electrons in this compound is revealed.
AB - Li-excess lithium-ion battery cathode materials and the role that reversible anionic redox may play in their high capacities have generated significant interest, motivating studies of the oxygen local structure. Li2RuO3 is an intriguing Li-excess model compound, which is studied here by local (7Li and 17O MAS NMR) and long-range (X-ray and neutron diffraction) structural probes. Li2RuO3 is often reported as adopting the C2/m or the C/2c space group, which ignores the important role that Ru-Ru dimerization plays in controlling its properties. 17O NMR reveals four oxygen sites confirming the room-temperature P21/m structure proposed by Miura, Y.; Yasui, Y.; Sato, M.; Igawa, N.; Kakurai, K. J. Phys. Soc. Japan 2007, 76, 033705. Through the rationalization of the 17O NMR shifts, at room temperature and through the phase transition (>260 °C), detailed information concerning the electronic structure and locations of the unpaired electrons in this compound is revealed.
UR - http://www.scopus.com/inward/record.url?scp=85065621530&partnerID=8YFLogxK
U2 - 10.1021/acs.chemmater.8b05178
DO - 10.1021/acs.chemmater.8b05178
M3 - Article
AN - SCOPUS:85065621530
VL - 31
SP - 2814
EP - 2821
JO - Chemistry of Materials
JF - Chemistry of Materials
SN - 0897-4756
IS - 8
ER -
