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231225s2020 xx |||||o 00| ||eng c |
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|a 10.1107/S1600576719016212
|2 doi
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|a pubmed24n1563.xml
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|a (NLM)32047406
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|a DE-627
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|a eng
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|a Bette, Sebastian
|e verfasserin
|4 aut
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|a A routine for the determination of the microstructure of stacking-faulted nickel cobalt aluminium hydroxide precursors for lithium nickel cobalt aluminium oxide battery materials
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|c 2020
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
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|2 rdacarrier
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|a Date Revised 10.10.2024
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|a published: Electronic-eCollection
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|a Citation Status PubMed-not-MEDLINE
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|a © Sebastian Bette et al. 2020.
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|a The microstructures of six stacking-faulted industrially produced cobalt- and aluminium-bearing nickel layered double hydroxide (LDH) samples that are used as precursors for Li(Ni1-x-yCo x Al y )O2 battery materials were investigated. Shifts from the brucite-type (AγB)□(AγB)□ stacking pattern to the CdCl2-type (AγB)□(CβA)□(BαC)□ and the CrOOH-type (BγA)□(AβC)□(CαB)□ stacking order, as well as random intercalation of water molecules and carbonate ions, were found to be the main features of the microstructures. A recursive routine for generating and averaging supercells of stacking-faulted layered substances implemented in the TOPAS software was used to calculate diffraction patterns of the LDH phases as a function of the degree of faulting and to refine them against the measured diffraction data. The microstructures of the precursor materials were described by a model containing three parameters: transition probabilities for generating CdCl2-type and CrOOH-type faults and a transition probability for the random intercalation of water/carbonate layers. Automated series of simulations and refinements were performed, in which the transition probabilities were modified incrementally and thus the microstructures optimized by a grid search. All samples were found to exhibit the same fraction of CdCl2-type and CrOOH-type stacking faults, which indicates that they have identical Ni, Co and Al contents. Different degrees of interstratification faulting were determined, which could be correlated to different heights of intercalation-water-related mass-loss steps in the thermal analyses
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|a Journal Article
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|a TOPAS
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|a battery materials
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|a nickel cobalt aluminium (NCA) precursors
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| 650 |
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|a powder diffraction
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| 650 |
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4 |
|a stacking faults
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| 700 |
1 |
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|a Hinrichsen, Bernd
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Pfister, Daniela
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Dinnebier, Robert E
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of applied crystallography
|d 1998
|g 53(2020), Pt 1 vom: 01. Feb., Seite 76-87
|w (DE-627)NLM098121561
|x 0021-8898
|7 nnns
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| 773 |
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|g volume:53
|g year:2020
|g number:Pt 1
|g day:01
|g month:02
|g pages:76-87
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|u http://dx.doi.org/10.1107/S1600576719016212
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