Local structure and cation ordering in O3 lithium nickel manganese oxides with stoichiometry Li[NixMn(2-x)/3Li(1-2x)/3] O2 NMR studies and first principles calculations

Won Sub Yoon; Steven Iannopollo; Clare P. Grey; Dany Carlier; John Gorman; John Reed; Gerbrand Ceder

doi:10.1149/1.1737711

Local structure and cation ordering in O3 lithium nickel manganese oxides with stoichiometry Li[Ni_xMn_(2-x)/3Li_(1-2x)/3] O₂ NMR studies and first principles calculations

Won Sub Yoon
, Steven Iannopollo
, Clare P. Grey
, Dany Carlier
, John Gorman
, John Reed
, Gerbrand Ceder

Stony Brook University
Massachusetts Institute of Technology

Research output: Contribution to journal › Article › peer-review

230 Scopus citations

Abstract

Short-range ordering in Li[Ni_xMn_(2-x)/3Li _(1-2x)/3]O₂ was investigated with ⁶Li NMR and first principles structure computations. NMR indicates that the tendency for Ni²⁺ to replace Li⁺ in the Li⁺ layers decreases with decreasing nickel content. Li in the Ni/Mn layers preferentially occupies sites near Mn⁴⁺ and avoids the Ni²⁺ ions, leading to nonrandom configurations. Calculations indicate that the ground state of Li(Ni_0.5Mn_0.5)O₂ contains zigzag rows of Ni²⁺ and Mn⁴⁺ 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.

Original language	English
Pages (from-to)	A167-A171
Journal	Electrochemical and Solid-State Letters
Volume	7
Issue number	7
DOIs	https://doi.org/10.1149/1.1737711
State	Published - 2004
Externally published	Yes

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@article{6c6baef6b3834c6cbe1f65bd688bff07,

title = "Local structure and cation ordering in O3 lithium nickel manganese oxides with stoichiometry Li[NixMn(2-x)/3Li(1-2x)/3] O2 NMR studies and first principles calculations",

abstract = "Short-range ordering in Li[NixMn(2-x)/3Li (1-2x)/3]O2 was investigated with 6Li NMR and first principles structure computations. NMR indicates that the tendency for Ni2+ to replace Li+ in the Li+ layers decreases with decreasing nickel content. Li in the Ni/Mn layers preferentially occupies sites near Mn4+ and avoids the Ni2+ ions, leading to nonrandom configurations. Calculations indicate that the ground state of Li(Ni0.5Mn0.5)O2 contains zigzag rows of Ni2+ and Mn4+ 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.",

author = "Yoon, \{Won Sub\} and Steven Iannopollo and Grey, \{Clare P.\} and Dany Carlier and John Gorman and John Reed and Gerbrand Ceder",

year = "2004",

doi = "10.1149/1.1737711",

language = "English",

volume = "7",

pages = "A167--A171",

journal = "Electrochemical and Solid-State Letters",

issn = "1099-0062",

publisher = "Electrochemical Society Inc.",

number = "7",

}

Local structure and cation ordering in O3 lithium nickel manganese oxides with stoichiometry Li[Ni_xMn_(2-x)/3Li_(1-2x)/3] O₂ NMR studies and first principles calculations. / Yoon, Won Sub; Iannopollo, Steven; Grey, Clare P. et al.
In: Electrochemical and Solid-State Letters, Vol. 7, No. 7, 2004, p. A167-A171.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - Local structure and cation ordering in O3 lithium nickel manganese oxides with stoichiometry Li[NixMn(2-x)/3Li(1-2x)/3] O2 NMR studies and first principles calculations

AU - Yoon, Won Sub

AU - Iannopollo, Steven

AU - Grey, Clare P.

AU - Carlier, Dany

AU - Gorman, John

AU - Reed, John

AU - Ceder, Gerbrand

PY - 2004

Y1 - 2004

N2 - Short-range ordering in Li[NixMn(2-x)/3Li (1-2x)/3]O2 was investigated with 6Li NMR and first principles structure computations. NMR indicates that the tendency for Ni2+ to replace Li+ in the Li+ layers decreases with decreasing nickel content. Li in the Ni/Mn layers preferentially occupies sites near Mn4+ and avoids the Ni2+ ions, leading to nonrandom configurations. Calculations indicate that the ground state of Li(Ni0.5Mn0.5)O2 contains zigzag rows of Ni2+ and Mn4+ 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.

AB - Short-range ordering in Li[NixMn(2-x)/3Li (1-2x)/3]O2 was investigated with 6Li NMR and first principles structure computations. NMR indicates that the tendency for Ni2+ to replace Li+ in the Li+ layers decreases with decreasing nickel content. Li in the Ni/Mn layers preferentially occupies sites near Mn4+ and avoids the Ni2+ ions, leading to nonrandom configurations. Calculations indicate that the ground state of Li(Ni0.5Mn0.5)O2 contains zigzag rows of Ni2+ and Mn4+ 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.

UR - https://www.scopus.com/pages/publications/3042713113

U2 - 10.1149/1.1737711

DO - 10.1149/1.1737711

M3 - Article

AN - SCOPUS:3042713113

SN - 1099-0062

VL - 7

SP - A167-A171

JO - Electrochemical and Solid-State Letters

JF - Electrochemical and Solid-State Letters

IS - 7

ER -

Local structure and cation ordering in O3 lithium nickel manganese oxides with stoichiometry Li[Ni_xMn_(2-x)/3Li_(1-2x)/3] O₂ NMR studies and first principles calculations

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