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- W3048474557 abstract "We report the discovery of a trigonal polymorph of the prospective Li-ion battery material ${mathrm{Li}}_{2}mathrm{Mn}{mathrm{O}}_{3}$ and its synthesis in bulk, single-crystal form. Crystal growth of trigonal ${mathrm{Li}}_{2}mathrm{Mn}{mathrm{O}}_{3}$ is strongly dependent upon the quality of a polycrystalline $mathrm{Li}mathrm{Mn}{mathrm{O}}_{2}$ precursor consumed in the synthesis process. The crystal structure of the trigonal phase is composed of ordered honeycomb layers of $mathrm{Li}{mathrm{O}}_{6}$ and $mathrm{Mn}{mathrm{O}}_{6}$ octahedra segregated by layers of $mathrm{Li}{mathrm{O}}_{6}$ octahedra and represents an ordered stacking variant of the known monoclinic polymorph. Diffuse reflectance spectroscopy reveals a direct optical gap of $2.47ifmmodepmelsetextpmfi{}0.11$ eV and a series of charge excitations that are well explained by the expected ${mathrm{Mn}}^{4+}phantom{rule{4pt}{0ex}}3{d}^{3}$ valence. Density functional theory calculations are in excellent agreement with the spectroscopic measurements and find a near degeneracy in the formation energies of the two polymorphs. Our results suggest that the trigonal structure resolves the compositional and structural disorder often manifested in the monoclinic phase." @default.
- W3048474557 created "2020-08-18" @default.
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- W3048474557 date "2020-08-10" @default.
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- W3048474557 title "Trigonal polymorph of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi mathvariant=normal>Li</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi>Mn</mml:mi><mml:msub><mml:mi mathvariant=normal>O</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>" @default.
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- W3048474557 doi "https://doi.org/10.1103/physrevmaterials.4.085401" @default.
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