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231224s2014 xx ||||| 00| ||eng c |
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|a pubmed24n0829.xml
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|a (DE-627)NLM248880365
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|a (NLM)25960604
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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|a Strobridge, Fiona C
|e verfasserin
|4 aut
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|a Identifying the Structure of the Intermediate, Li2/3CoPO4, Formed during Electrochemical Cycling of LiCoPO4
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|c 2014
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Revised 11.11.2023
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a In situ synchrotron diffraction measurements and subsequent Rietveld refinements are used to show that the high energy density cathode material LiCoPO4 (space group Pnma) undergoes two distinct two-phase reactions upon charge and discharge, both occurring via an intermediate Li2/3(Co2+)2/3(Co3+)1/3PO4 phase. Two resonances are observed for Li2/3CoPO4 with intensity ratios of 2:1 and 1:1 in the 31P and 7Li NMR spectra, respectively. An ordering of Co2+/Co3+ oxidation states is proposed within a (a × 3b × c) supercell, and Li+/vacancy ordering is investigated using experimental NMR data in combination with first-principles solid-state DFT calculations. In the lowest energy configuration, both the Co3+ ions and Li vacancies are found to order along the b-axis. Two other low energy Li+/vacancy ordering schemes are found only 5 meV per formula unit higher in energy. All three configurations lie below the LiCoPO4-CoPO4 convex hull and they may be readily interconverted by Li+ hops along the b-direction
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|a Journal Article
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|a Clément, Raphaële J
|e verfasserin
|4 aut
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|a Leskes, Michal
|e verfasserin
|4 aut
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|a Middlemiss, Derek S
|e verfasserin
|4 aut
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|a Borkiewicz, Olaf J
|e verfasserin
|4 aut
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|a Wiaderek, Kamila M
|e verfasserin
|4 aut
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|a Chapman, Karena W
|e verfasserin
|4 aut
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|a Chupas, Peter J
|e verfasserin
|4 aut
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|a Grey, Clare P
|e verfasserin
|4 aut
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|i Enthalten in
|t Chemistry of materials : a publication of the American Chemical Society
|d 1998
|g 26(2014), 21 vom: 11. Nov., Seite 6193-6205
|w (DE-627)NLM098194763
|x 0897-4756
|7 nnns
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| 773 |
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|g volume:26
|g year:2014
|g number:21
|g day:11
|g month:11
|g pages:6193-6205
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|a AR
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|d 26
|j 2014
|e 21
|b 11
|c 11
|h 6193-6205
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