New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations

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New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations. / Pourpoint, Frédérique; Hua, Xiao; Middlemiss, Derek S. et al.
In: Chemistry of Materials, Vol. 24, No. 15, 14.08.2012, p. 2880-2893.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Pourpoint, F, Hua, X, Middlemiss, DS, Adamson, P, Wang, D, Bruce, PG & Grey, CP 2012, 'New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations', Chemistry of Materials, vol. 24, no. 15, pp. 2880-2893. https://doi.org/10.1021/cm300662m

APA

Pourpoint, F., Hua, X., Middlemiss, D. S., Adamson, P., Wang, D., Bruce, P. G., & Grey, C. P. (2012). New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations. Chemistry of Materials, 24(15), 2880-2893. https://doi.org/10.1021/cm300662m

Vancouver

Pourpoint F, Hua X, Middlemiss DS, Adamson P, Wang D, Bruce PG et al. New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations. Chemistry of Materials. 2012 Aug 14;24(15):2880-2893. Epub 2012 Jul 18. doi: 10.1021/cm300662m

Author

Pourpoint, Frédérique ; Hua, Xiao ; Middlemiss, Derek S. et al. / New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations. In: Chemistry of Materials. 2012 ; Vol. 24, No. 15. pp. 2880-2893.

Bibtex

@article{3b9bc2a36a024ef5b3066d4d8d80a630,

title = "New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations",

abstract = "Pair distribution function (PDF) analyses of synchrotron data obtained for the anode materials Li1+xV1–xO2 (0 ≤ x ≤ 0.1) have been performed to characterize the short to medium range structural ordering. The data show clear evidence for the magnetically-induced distortion of the V sublattice to form trimers, the distortion persisting at even the highest excess Li content considered of x = 0.1. At least three distinct local environments were observed for the stoichiometric material LiVO2 in 6Li nuclear magnetic resonance (NMR) spectroscopy, the environments becoming progressively more disordered as the Li content increases. A two-dimensional Li–Li correlation NMR experiment (POST-C7) was used to identify the resonances corresponding to Li within the same layers. NMR spectra were acquired as a function of the state of charge, a distinct environment for Li in Li2VO2 being observed. The results suggest that disorder within the Li layers (in addition to the presence of Li within the V layers as proposed by Armstrong et al. Nat. Mater.2011, 10, 223–229) may aid the insertion of Li into the Li1+xV1–xO2 phase. The previously little-studied Li2VO2 phase was also investigated by hybrid density functional theory (DFT) calculations, providing insights into magnetic interactions, spin–lattice coupling, and Li hyperfine parameters.",

keywords = "Lithium-ion batteries, anode material, pair distribution function, nmr",

author = "Fr{\'e}d{\'e}rique Pourpoint and Xiao Hua and Middlemiss, {Derek S.} and Paul Adamson and Da Wang and Bruce, {Peter G.} and Grey, {Clare P.}",

year = "2012",

month = aug,

day = "14",

doi = "10.1021/cm300662m",

language = "English",

volume = "24",

pages = "2880--2893",

journal = "Chemistry of Materials",

issn = "0897-4756",

publisher = "AMER CHEMICAL SOC",

number = "15",

}

RIS

TY - JOUR

T1 - New Insights into the Crystal and Electronic Structures of Li1+xV1–xO2 from Solid State NMR, Pair Distribution Function Analyses, and First Principles Calculations

AU - Pourpoint, Frédérique

AU - Hua, Xiao

AU - Middlemiss, Derek S.

AU - Adamson, Paul

AU - Wang, Da

AU - Bruce, Peter G.

AU - Grey, Clare P.

PY - 2012/8/14

Y1 - 2012/8/14

N2 - Pair distribution function (PDF) analyses of synchrotron data obtained for the anode materials Li1+xV1–xO2 (0 ≤ x ≤ 0.1) have been performed to characterize the short to medium range structural ordering. The data show clear evidence for the magnetically-induced distortion of the V sublattice to form trimers, the distortion persisting at even the highest excess Li content considered of x = 0.1. At least three distinct local environments were observed for the stoichiometric material LiVO2 in 6Li nuclear magnetic resonance (NMR) spectroscopy, the environments becoming progressively more disordered as the Li content increases. A two-dimensional Li–Li correlation NMR experiment (POST-C7) was used to identify the resonances corresponding to Li within the same layers. NMR spectra were acquired as a function of the state of charge, a distinct environment for Li in Li2VO2 being observed. The results suggest that disorder within the Li layers (in addition to the presence of Li within the V layers as proposed by Armstrong et al. Nat. Mater.2011, 10, 223–229) may aid the insertion of Li into the Li1+xV1–xO2 phase. The previously little-studied Li2VO2 phase was also investigated by hybrid density functional theory (DFT) calculations, providing insights into magnetic interactions, spin–lattice coupling, and Li hyperfine parameters.

AB - Pair distribution function (PDF) analyses of synchrotron data obtained for the anode materials Li1+xV1–xO2 (0 ≤ x ≤ 0.1) have been performed to characterize the short to medium range structural ordering. The data show clear evidence for the magnetically-induced distortion of the V sublattice to form trimers, the distortion persisting at even the highest excess Li content considered of x = 0.1. At least three distinct local environments were observed for the stoichiometric material LiVO2 in 6Li nuclear magnetic resonance (NMR) spectroscopy, the environments becoming progressively more disordered as the Li content increases. A two-dimensional Li–Li correlation NMR experiment (POST-C7) was used to identify the resonances corresponding to Li within the same layers. NMR spectra were acquired as a function of the state of charge, a distinct environment for Li in Li2VO2 being observed. The results suggest that disorder within the Li layers (in addition to the presence of Li within the V layers as proposed by Armstrong et al. Nat. Mater.2011, 10, 223–229) may aid the insertion of Li into the Li1+xV1–xO2 phase. The previously little-studied Li2VO2 phase was also investigated by hybrid density functional theory (DFT) calculations, providing insights into magnetic interactions, spin–lattice coupling, and Li hyperfine parameters.

KW - Lithium-ion batteries

KW - anode material

KW - pair distribution function

KW - nmr

U2 - 10.1021/cm300662m

DO - 10.1021/cm300662m

M3 - Journal article

VL - 24

SP - 2880

EP - 2893

JO - Chemistry of Materials

JF - Chemistry of Materials

SN - 0897-4756

IS - 15

ER -

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