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Issue 22, 2011
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Structure, stoichiometry and transport properties of lithium copper nitride battery materials: combined NMR and powder neutron diffraction studies

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Abstract

A combined NMR and neutron diffraction study has been carried out on three Li3−xyCuxN materials with x = 0.17, x = 0.29 and x = 0.36. Neutron diffraction indicates that the samples retain the P6/mmm space group of the parent Li3N with Cu located only on Li(1) sites. The lattice parameters vary smoothly with x in a similar fashion to Li3−xyNixN, but the Li(2) vacancy concentration for the Cu-substituted materials is negligible. This structural model is confirmed by wideline 7Li NMR spectra at 193 K which show three different local environments for the Li(1) site, resulting from the substitution of neighbouring Li atoms in the Li(1) layer by Cu. Since the Cu-substituted materials are only very weakly paramagnetic, variable temperature 7Li wideline NMR spectra can be used to measure diffusion coefficients and activation energies. These indicate anisotropic Li+ diffusion similar to the parent Li3N with transport confined to the [Li2N] plane at low temperature and exchange between Li(1) and Li(2) sites dominant at high temperature. For the intra-layer process the diffusion coefficients at room temperature are comparable to Li3N and Li3−xy NixN, while Ea decreases as x increases in contrast to the opposite trend in Ni-substituted materials. For the inter-layer process Ea decreases only slightly as x increases, but the diffusion coefficients at room temperature increase rapidly with x.

Graphical abstract: Structure, stoichiometry and transport properties of lithium copper nitride battery materials: combined NMR and powder neutron diffraction studies

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Publication details

The article was received on 10 Feb 2011, accepted on 06 Apr 2011 and first published on 06 May 2011


Article type: Paper
DOI: 10.1039/C1CP20368A
Citation: Phys. Chem. Chem. Phys., 2011,13, 10641-10647
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    Structure, stoichiometry and transport properties of lithium copper nitride battery materials: combined NMR and powder neutron diffraction studies

    A. S. Powell, Z. Stoeva, R. I. Smith, D. H. Gregory and J. J. Titman, Phys. Chem. Chem. Phys., 2011, 13, 10641
    DOI: 10.1039/C1CP20368A

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