Home > Publications database > Structure and ion transport of lithium-rich Li1+Al Ti2−(PO4)3 with 0.3<x<0.5: A combined computational and experimental study > print

001     878099
005     20240709081929.0
024 7 _ |a 10.1016/j.ssi.2019.115192
|2 doi
024 7 _ |a 0167-2738
|2 ISSN
024 7 _ |a 1872-7689
|2 ISSN
024 7 _ |a 2128/25496
|2 Handle
024 7 _ |a altmetric:76654170
|2 altmetric
024 7 _ |a WOS:000517851600016
|2 WOS
037 _ _ |a FZJ-2020-02630
082 _ _ |a 530
100 1 _ |a Case, David
|0 P:(DE-HGF)0
|b 0
245 _ _ |a Structure and ion transport of lithium-rich Li1+Al Ti2−(PO4)3 with 0.3
260 _ _ |a Amsterdam [u.a.]
|c 2020
|b Elsevier Science
336 7 _ |a article
|2 DRIVER
336 7 _ |a Output Types/Journal article
|2 DataCite
336 7 _ |a Journal Article
|b journal
|m journal
|0 PUB:(DE-HGF)16
|s 1597326966_6688
|2 PUB:(DE-HGF)
336 7 _ |a ARTICLE
|2 BibTeX
336 7 _ |a JOURNAL_ARTICLE
|2 ORCID
336 7 _ |a Journal Article
|0 0
|2 EndNote
520 _ _ |a New solid state electrolytes are becoming increasingly sought after in the drive to replace flammable liquid electrolytes. To this end, several Li conducting solids have been identified as promising candidates including Li stuffed garnets and more recently Li-rich materials such as Li1+xAlxTi2−x(PO4)3 with 0.3< x <0.5. However, the structure/property relationships of LATP are incredibly sensitive to synthesis conditions and therefore challenging to optimise. In this joint computational and experimental investigation, we examine the structural sensitivities by modelling the site occupancies at varying temperature, which clarifies previously reported discrepancies of the crystal structures. Furthermore, we investigate the Li ion transport properties which have not reported computationally before. We confirm from our simulations that the migration pathway only involves the M1(6b) and M2(18e) site, in excellent agreement with the neutron diffraction data, clarifying all past controversies regarding the Li ion occupancies in LATP. Interestingly, we calculate low migration barriers (0.3 eV) in line with experimental findings but also show evidence of Li ion trapping on Al doping in LATP (where x = 0.4), possibly explaining the experimental observation that the Li ion conductivity does not improve above x = 0.3, due to a stronger repulsion between Li+–>Ti4+ compared to Li+–>Al3+. Furthermore, our calculated ionic conductivities are in excellent agreement with experimental values, highlighting the robustness of our computational models.
536 _ _ |a 131 - Electrochemical Storage (POF3-131)
|0 G:(DE-HGF)POF3-131
|c POF3-131
|f POF III
|x 0
588 _ _ |a Dataset connected to CrossRef
700 1 _ |a McSloy, Adam J.
|0 P:(DE-HGF)0
|b 1
700 1 _ |a Sharpe, Ryan
|0 P:(DE-HGF)0
|b 2
700 1 _ |a Yeandel, Stephen R.
|0 P:(DE-HGF)0
|b 3
700 1 _ |a Bartlett, Thomas
|0 P:(DE-HGF)0
|b 4
700 1 _ |a Cookson, James
|0 P:(DE-HGF)0
|b 5
700 1 _ |a Dashjav, Enkhtsetseg
|0 P:(DE-Juel1)156509
|b 6
|u fzj
700 1 _ |a Tietz, Frank
|0 P:(DE-Juel1)129667
|b 7
|u fzj
700 1 _ |a Naveen Kumar, C. M.
|0 P:(DE-HGF)0
|b 8
700 1 _ |a Goddard, Pooja
|0 P:(DE-HGF)0
|b 9
|e Corresponding author
773 _ _ |a 10.1016/j.ssi.2019.115192
|g Vol. 346, p. 115192 -
|0 PERI:(DE-600)1500750-9
|p 115192
|t Solid state ionics
|v 346
|y 2020
|x 0167-2738
856 4 _ |y Published on 2020-01-10. Available in OpenAccess from 2022-01-10.
|u https://juser.fz-juelich.de/record/878099/files/Structure%20and%20Ion%20Transport%20of%20LATP.pdf
856 4 _ |y Published on 2020-01-10. Available in OpenAccess from 2022-01-10.
|x pdfa
|u https://juser.fz-juelich.de/record/878099/files/Structure%20and%20Ion%20Transport%20of%20LATP.pdf?subformat=pdfa
909 C O |o oai:juser.fz-juelich.de:878099
|p openaire
|p open_access
|p VDB
|p driver
|p dnbdelivery
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 6
|6 P:(DE-Juel1)156509
910 1 _ |a Forschungszentrum Jülich
|0 I:(DE-588b)5008462-8
|k FZJ
|b 7
|6 P:(DE-Juel1)129667
913 1 _ |a DE-HGF
|l Speicher und vernetzte Infrastrukturen
|1 G:(DE-HGF)POF3-130
|0 G:(DE-HGF)POF3-131
|2 G:(DE-HGF)POF3-100
|v Electrochemical Storage
|x 0
|4 G:(DE-HGF)POF
|3 G:(DE-HGF)POF3
|b Energie
914 1 _ |y 2020
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0200
|2 StatID
|b SCOPUS
|d 2019-12-21
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0160
|2 StatID
|b Essential Science Indicators
|d 2019-12-21
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1230
|2 StatID
|b Current Contents - Electronics and Telecommunications Collection
|d 2019-12-21
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0600
|2 StatID
|b Ebsco Academic Search
|d 2019-12-21
915 _ _ |a Embargoed OpenAccess
|0 StatID:(DE-HGF)0530
|2 StatID
915 _ _ |a JCR
|0 StatID:(DE-HGF)0100
|2 StatID
|b SOLID STATE IONICS : 2018
|d 2019-12-21
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0150
|2 StatID
|b Web of Science Core Collection
|d 2019-12-21
915 _ _ |a WoS
|0 StatID:(DE-HGF)0110
|2 StatID
|b Science Citation Index
|d 2019-12-21
915 _ _ |a WoS
|0 StatID:(DE-HGF)0111
|2 StatID
|b Science Citation Index Expanded
|d 2019-12-21
915 _ _ |a IF < 5
|0 StatID:(DE-HGF)9900
|2 StatID
|d 2019-12-21
915 _ _ |a Peer Review
|0 StatID:(DE-HGF)0030
|2 StatID
|b ASC
|d 2019-12-21
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)1150
|2 StatID
|b Current Contents - Physical, Chemical and Earth Sciences
|d 2019-12-21
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0300
|2 StatID
|b Medline
|d 2019-12-21
915 _ _ |a Nationallizenz
|0 StatID:(DE-HGF)0420
|2 StatID
|d 2019-12-21
|w ger
915 _ _ |a DBCoverage
|0 StatID:(DE-HGF)0199
|2 StatID
|b Clarivate Analytics Master Journal List
|d 2019-12-21
920 _ _ |l yes
920 1 _ |0 I:(DE-Juel1)IEK-1-20101013
|k IEK-1
|l Werkstoffsynthese und Herstellungsverfahren
|x 0
920 1 _ |0 I:(DE-Juel1)IEK-12-20141217
|k IEK-12
|l Helmholtz-Institut Münster Ionenleiter für Energiespeicher
|x 1
980 1 _ |a FullTexts
980 _ _ |a journal
980 _ _ |a VDB
980 _ _ |a UNRESTRICTED
980 _ _ |a I:(DE-Juel1)IEK-1-20101013
980 _ _ |a I:(DE-Juel1)IEK-12-20141217
981 _ _ |a I:(DE-Juel1)IMD-4-20141217
981 _ _ |a I:(DE-Juel1)IMD-2-20101013

LibraryCollectionCLSMajorCLSMinorLanguageAuthor
Marc 21