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January 1, 2004Electrochemical and Solid-State Letters219 citations

Local Structure and Cation Ordering in O3 Lithium Nickel Manganese Oxides with Stoichiometry LiNi[sub xMnsub (2−x)/3Lisub (1−2x)/3]Osub 2

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WYWon‐Sub YoonSISteven IannopolloCGClare P. Grey

Key Points

  • Investigate short-range cation ordering and local atomic configurations in O3-type lithium nickel manganese oxide cathode materials.
  • Analyzed local cation coordination and site preferences across varying nickel contents using nuclear magnetic resonance (NMR) spectroscopy.
  • Performed first-principles electronic structure computations to determine ground-state atomic ordering and calculate thermal phase disordering temperatures.
  • NMR spectroscopy revealed that lithium in transition metal layers preferentially coordinates near manganese and avoids nickel, creating nonrandom cation distributions.
  • First-principles computations demonstrated a ground-state arrangement of zigzag metal rows with a calculated disordering temperature of approximately 1000 K.
  • Ordered structural fragments persisted above the disordering transition temperature, preserving significant short-range order even when rapidly quenched.

Abstract

Short-range ordering in was investigated with NMR and first principles structure computations. NMR indicates that the tendency for to replace in the layers decreases with decreasing nickel content. Li in the Ni/Mn layers preferentially occupies sites near and avoids the ions, leading to nonrandom configurations. Calculations indicate that the ground state of contains zigzag rows of and ions. Although a disordering temperature of approximately 1000 K is calculated, ordered fragments persist above the phase transition and these materials contain significant short-range order, even when quenched from high temperature. © 2004 The Electrochemical Society. All rights reserved.

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Cite This Study

Yoon et al. (2004) studied this question.

synapsesocial.com/papers/69ffac854716aad0cc856f56https://doi.org/10.1149/1.1737711
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