Journal
PHYSICAL REVIEW B
Volume 91, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.91.214306
Keywords
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Funding
- National Science Foundation [DMR-1410242]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Center for Scientific Computing at the CNSI
- Center for Scientific Computing at the MRL: an NSF MRSEC [DMR-1121053]
- NSF [CNS-0960316]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1410242] Funding Source: National Science Foundation
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A lattice-dynamics study of the cubic Li3OCl antiperovskite, a candidate solid electrolyte in lithium-ion batteries, reveals the presence of dynamical instabilities with respect to rotations of the Li6O 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 Li3OCl is not stable relative to decomposition into Li2O and LiCl at 0 K, estimates of the vibrational free energy suggest that Li3OCl antiperovskite should become entropically stabilized above approximately 480 K.
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