journal article·2022-05-10Open access

Lattice Dynamics in the NASICON NaZr2(PO4)3 Solid Electrolyte from Temperature-Dependent Neutron Diffraction, NMR, and Ab Initio Computational Studies

Emily E. Morgan, Hayden A. Evans, Kartik Pilar, Craig M. Brown, Raphaële J. Clément, Ryo Maezono, Ram Seshadri, Bartomeu Monserrat, Anthony K. Cheetham

Chemistry of Materials· Volume 34· Issue 9

Abstract

P solid-state NMR studies, coupled with comprehensive density functional theory-based calculations of NMR parameters. Temperature-dependent NMR studies yield some surprising trends in the chemical shifts and the quadrupolar coupling constants that are not captured by computation unless the underlying vibrational modes of the crystal are explicitly taken into account. Furthermore, the trajectories of the sodium, zirconium, and oxygen atoms in our dynamical simulations show good qualitative agreement with the anisotropic thermal parameters obtained at higher temperatures by neutron diffraction. The work presented here widens the utility of NMR crystallography to include thermal effects as a unique probe of interesting lattice dynamics in functional materials.
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Research context

OpenAlex topics: Advanced NMR Techniques and Applications · Advanced Battery Materials and Technologies · Thermal Expansion and Ionic Conductivity

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Materials Department and Materials Research Laboratory, University of California, Santa Barbara, California 93106, United States

NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20878, United States

School of Information Science, Japan Advanced Institute of Science and Techology, Asahidai 1-1, Nomi, Ishikawa 923-1292, Japan

Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106, United States

Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom

Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom

Department of Materials Science and Engineering, National University of Singapore, Singapore 117575, Singapore

Funding

National Research Council · Basic Energy Sciences · Ras Al Khaimah Center for Advanced Materials · University of Cambridge · National Science Foundation · Division of Materials Research

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