The crystal and electronic structure of RECoIn (RE = Gd–Tm, Lu) : a new structure type based on intergrowth of AlB- and CsCl-type related slabs

2024
journal article
article
4
cris.lastimport.wos2024-04-09T21:58:01Z
dc.abstract.enNew ternary rare-earth indides RE$_{23}$Co$_{6.7}$In$_{20.3}$ (RE = Gd–Tm, Lu) have been synthesized by arc-melting the elements under argon and subsequent annealing at 870 K for 1200 h. Single-crystal X-ray diffraction revealed Er$_{23}$Co$_{6.7}$In$_{20.3}$ to crystallize in a new structure type in oP100, space group Pbam and Wyckoff sequence h$^{11}$g$^{13}$da with a = 23.203(5), b = 28.399(5), c = 3.5306(6) Å. The crystal structures of RE$_{23}$Co$_{6.7}$In$_{20.3}$ (RE = Tb, Ho, Er and Tm) were determined from single crystal and powder X-ray diffraction data and further investigated by DFT methods. The compounds belong to a large family of ternary rare-earth indides with intergrowth of the AlB$_{2}$- and CsCl-type related slabs. In the Er$_{23}$Co$_{6.7}$In$_{20.3}$ structure, four types of fragments REIn and RET of CsCl-type, as well as RET$_{2}$ and REIn$_{2}$ of AlB$_{2}$-type, are present simultaneously. A simple Python tool was developed to determine the coordination number for each crystallographic site with various methods and tested on the complex structure of RE$_{23}$Co$_{6.7}$In$_{20.3}$.pl
dc.affiliationWydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiegopl
dc.contributor.authorTyvanchuk, Yuriypl
dc.contributor.authorBabizhetskyy, Volodymyrpl
dc.contributor.authorBaran, Stanisław - 100341 pl
dc.contributor.authorSzytuła, Andrzej - 100232 pl
dc.contributor.authorSmetana, Volodymyrpl
dc.contributor.authorLee, Sangjoonpl
dc.contributor.authorOliynyk, Anton O.pl
dc.contributor.authorMudring, Anja-Verenapl
dc.date.accessioned2024-02-09T10:45:19Z
dc.date.available2024-02-09T10:45:19Z
dc.date.issued2024pl
dc.date.openaccess0
dc.description.accesstimew momencie opublikowania
dc.description.versionostateczna wersja wydawcy
dc.description.volume976pl
dc.identifier.articleid173241pl
dc.identifier.doi10.1016/j.jallcom.2023.173241pl
dc.identifier.eissn1873-4669pl
dc.identifier.issn0925-8388pl
dc.identifier.urihttps://ruj.uj.edu.pl/xmlui/handle/item/326958
dc.languageengpl
dc.language.containerengpl
dc.rightsUdzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa*
dc.rights.licenceCC-BY
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/legalcode.pl*
dc.share.typeinne
dc.subject.enintermetallicspl
dc.subject.enrare earthpl
dc.subject.enindidepl
dc.subject.enelectronic structurepl
dc.subject.enbondingpl
dc.subtypeArticlepl
dc.titleThe crystal and electronic structure of RE$_{23}$Co$_{6.7}$In$_{20.3}$ (RE = Gd–Tm, Lu) : a new structure type based on intergrowth of AlB$_{2}$- and CsCl-type related slabspl
dc.title.journalJournal of Alloys and Compoundspl
dc.typeJournalArticlepl
dspace.entity.typePublication
cris.lastimport.wos
2024-04-09T21:58:01Z
dc.abstract.enpl
New ternary rare-earth indides RE$_{23}$Co$_{6.7}$In$_{20.3}$ (RE = Gd–Tm, Lu) have been synthesized by arc-melting the elements under argon and subsequent annealing at 870 K for 1200 h. Single-crystal X-ray diffraction revealed Er$_{23}$Co$_{6.7}$In$_{20.3}$ to crystallize in a new structure type in oP100, space group Pbam and Wyckoff sequence h$^{11}$g$^{13}$da with a = 23.203(5), b = 28.399(5), c = 3.5306(6) Å. The crystal structures of RE$_{23}$Co$_{6.7}$In$_{20.3}$ (RE = Tb, Ho, Er and Tm) were determined from single crystal and powder X-ray diffraction data and further investigated by DFT methods. The compounds belong to a large family of ternary rare-earth indides with intergrowth of the AlB$_{2}$- and CsCl-type related slabs. In the Er$_{23}$Co$_{6.7}$In$_{20.3}$ structure, four types of fragments REIn and RET of CsCl-type, as well as RET$_{2}$ and REIn$_{2}$ of AlB$_{2}$-type, are present simultaneously. A simple Python tool was developed to determine the coordination number for each crystallographic site with various methods and tested on the complex structure of RE$_{23}$Co$_{6.7}$In$_{20.3}$.
dc.affiliationpl
Wydział Fizyki, Astronomii i Informatyki Stosowanej : Instytut Fizyki im. Mariana Smoluchowskiego
dc.contributor.authorpl
Tyvanchuk, Yuriy
dc.contributor.authorpl
Babizhetskyy, Volodymyr
dc.contributor.authorpl
Baran, Stanisław - 100341
dc.contributor.authorpl
Szytuła, Andrzej - 100232
dc.contributor.authorpl
Smetana, Volodymyr
dc.contributor.authorpl
Lee, Sangjoon
dc.contributor.authorpl
Oliynyk, Anton O.
dc.contributor.authorpl
Mudring, Anja-Verena
dc.date.accessioned
2024-02-09T10:45:19Z
dc.date.available
2024-02-09T10:45:19Z
dc.date.issuedpl
2024
dc.date.openaccess
0
dc.description.accesstime
w momencie opublikowania
dc.description.version
ostateczna wersja wydawcy
dc.description.volumepl
976
dc.identifier.articleidpl
173241
dc.identifier.doipl
10.1016/j.jallcom.2023.173241
dc.identifier.eissnpl
1873-4669
dc.identifier.issnpl
0925-8388
dc.identifier.uri
https://ruj.uj.edu.pl/xmlui/handle/item/326958
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights*
Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa
dc.rights.licence
CC-BY
dc.rights.uri*
http://creativecommons.org/licenses/by/4.0/legalcode.pl
dc.share.type
inne
dc.subject.enpl
intermetallics
dc.subject.enpl
rare earth
dc.subject.enpl
indide
dc.subject.enpl
electronic structure
dc.subject.enpl
bonding
dc.subtypepl
Article
dc.titlepl
The crystal and electronic structure of RE$_{23}$Co$_{6.7}$In$_{20.3}$ (RE = Gd–Tm, Lu) : a new structure type based on intergrowth of AlB$_{2}$- and CsCl-type related slabs
dc.title.journalpl
Journal of Alloys and Compounds
dc.typepl
JournalArticle
dspace.entity.type
Publication
Affiliations

* The migration of download and view statistics prior to the date of April 8, 2024 is in progress.

Views
24
Views per month
Views per city
Ashburn
7
Prague
3
Krakow
2
Nove Mesto na Morave
1
Sandston
1
Downloads
baran_szytula_et-al_the_crystal_and_electronic_structure_2024.pdf
21