From 5cbf60a9908d198bec242ac114ef3d158b514265 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Mon, 11 Nov 2024 14:06:39 -0500 Subject: [PATCH] =?UTF-8?q?Add=20{}=20around=20{Gd}=E2=80=93{Tm},=20{Lu}?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- paper.bib | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/paper.bib b/paper.bib index b61e80f..5d6011b 100644 --- a/paper.bib +++ b/paper.bib @@ -5,8 +5,8 @@ @article{tyvanchuk_crystal_2024 issn = {0925-8388}, url = {https://www.sciencedirect.com/science/article/pii/S0925838823045449}, doi = {10.1016/j.jallcom.2023.173241}, - shorttitle = {The crystal and electronic structure of \textit{{RE}}23Co6.7In20.3 (\textit{{RE}} = Gd–Tm, Lu)}, - abstract = {New ternary rare-earth indides {RE}23Co6.7In20.3 ({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 Er23Co6.7In20.3 to crystallize in a new structure type in {oP}100, space group Pbam and Wyckoff sequence h11g13da with a = 23.203(5), b = 28.399(5), c = 3.5306(6) Å. The crystal structures of {RE}23Co6.7In20.3 ({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 Er23Co6.7In20.3 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}23Co6.7In20.3.}, + shorttitle = {The crystal and electronic structure of \textit{{RE}}23Co6.7In20.3 (\textit{{RE}} = {Gd}–{Tm}, {Lu})}, + abstract = {New ternary rare-earth indides {RE}23Co6.7In20.3 ({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 Er23Co6.7In20.3 to crystallize in a new structure type in {oP}100, space group Pbam and Wyckoff sequence h11g13da with a = 23.203(5), b = 28.399(5), c = 3.5306(6) Å. The crystal structures of {RE}23Co6.7In20.3 ({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 Er23Co6.7In20.3 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}23Co6.7In20.3.}, pages = {173241}, journaltitle = {Journal of Alloys and Compounds}, shortjournal = {Journal of Alloys and Compounds},