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- W2469485004 abstract "A lattice-dynamics study of the cubic ${mathrm{Li}}_{3}mathrm{OCl}$ antiperovskite, a candidate solid electrolyte in lithium-ion batteries, reveals the presence of dynamical instabilities with respect to rotations of the ${mathrm{Li}}_{6}mathrm{O}$ octahedra. Calculated energy landscapes in the subspace of unstable octahedral rotational modes are very shallow with at most a 1 meV per formula unit reduction in energy upon breaking the cubic symmetry. While ${mathrm{Li}}_{3}mathrm{OCl}$ is not stable relative to decomposition into ${mathrm{Li}}_{2}mathrm{O}$ and LiCl at 0 K, estimates of the vibrational free energy suggest that ${mathrm{Li}}_{3}mathrm{OCl}$ antiperovskite should become entropically stabilized above approximately 480 K." @default.
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- W2469485004 date "2015-06-18" @default.
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- W2469485004 title "Anharmonicity and phase stability of antiperovskite<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mrow><mml:mi mathvariant=normal>Li</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:mi mathvariant=normal>OCl</mml:mi></mml:math>" @default.
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- W2469485004 doi "https://doi.org/10.1103/physrevb.91.214306" @default.
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