Improved Lithium Diffusion in Anion-Substituted Li 7 TaO 6

Tawfik, Sherif Abdulkader; Walsh, Tiffany R.

doi:10.1021/acs.jpcc.2c03427

Title: Improved Lithium Diffusion in Anion-Substituted Li ₇ TaO ₆

Journal Article · 16 September 2022 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.2c03427· OSTI ID:1981918

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Institute for Frontier Materials, Deakin University, Geelong, Victoria 3216, Australia; ARC Centre of Excellence in Exciton Science, School of Science, RMIT University, Melbourne, Victoria 3001, Australia
Institute for Frontier Materials, Deakin University, Geelong, Victoria 3216, Australia

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1981918

Journal Information:: Journal of Physical Chemistry. C, Vol. 126, Issue 38; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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New Insights into the Structural and Dynamical Features of Lithium Hexaoxometalates Li ₇ MO ₆ (M = Nb, Ta, Sb, Bi) Mühle, Claus; Dinnebier, Robert E.; van Wüllen, Leo Inorganic Chemistry, Vol. 43, Issue 3 https://doi.org/10.1021/ic030208w	journal	February 2004
High-throughput computational screening for solid-state Li-ion conductors Kahle, Leonid; Marcolongo, Aris; Marzari, Nicola Energy & Environmental Science, Vol. 13, Issue 3 https://doi.org/10.1039/c9ee02457c	journal	January 2020
The solid-state Li-ion conductor Li7TaO6: A combined computational and experimental study Kahle, Leonid; Cheng, Xi; Binninger, Tobias Solid State Ionics, Vol. 347 https://doi.org/10.1016/j.ssi.2020.115226	journal	April 2020
Interfacial strain effects on lithium diffusion pathways in the spinel solid electrolyte Li-doped ${MgAl}_{2} O_{4}$ O'Rourke, Conn; Morgan, Benjamin J. Physical Review Materials, Vol. 2, Issue 4 https://doi.org/10.1103/PhysRevMaterials.2.045403	journal	April 2018
Native Defects in Li 10 GeP 2 S 12 and Their Effect on Lithium Diffusion Oh, Kyungbae; Chang, Donghee; Lee, Byungju Chemistry of Materials, Vol. 30, Issue 15 https://doi.org/10.1021/acs.chemmater.8b01163	journal	July 2018
Lithium garnets: Synthesis, structure, Li + conductivity, Li + dynamics and applications Ramakumar, S.; Deviannapoorani, C.; Dhivya, L. Progress in Materials Science, Vol. 88 https://doi.org/10.1016/j.pmatsci.2017.04.007	journal	July 2017
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Tetragonal Li10GeP2S12 and Li7GePS8 – exploring the Li ion dynamics in LGPS Li electrolytes Kuhn, Alexander; Duppel, Viola; Lotsch, Bettina V. Energy & Environmental Science, Vol. 6, Issue 12 https://doi.org/10.1039/c3ee41728j	journal	January 2013
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/PhysRevB.48.13115	journal	November 1993
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Des conducteurs ioniques pseudo-bidimensionnels: Li8MO6 (M = Zr, Sn), Li7LO6 (L = Nb, Ta) et Li6In2O6 Delmas, C.; Maazaz, A.; Guillen, F. Materials Research Bulletin, Vol. 14, Issue 5 https://doi.org/10.1016/0025-5408(79)90044-8	journal	May 1979
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Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations Ong, Shyue Ping; Andreussi, Oliviero; Wu, Yabi Chemistry of Materials, Vol. 23, Issue 11 https://doi.org/10.1021/cm200679y	journal	June 2011
Particle Size Dependence of the Ionic Diffusivity Malik, Rahul; Burch, Damian; Bazant, Martin Nano Letters, Vol. 10, Issue 10 https://doi.org/10.1021/nl1023595	journal	October 2010

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