Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination

Rakhmatullin, A.; Allix, M.; Polovov, I. B.; Maltsev, D.; Chukin, A. V.; Bakirov, R.; Bessada, C.

doi:10.1016/j.jallcom.2019.01.355

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Поле DC	Значение	Язык
dc.contributor.author	Rakhmatullin, A.	en
dc.contributor.author	Allix, M.	en
dc.contributor.author	Polovov, I. B.	en
dc.contributor.author	Maltsev, D.	en
dc.contributor.author	Chukin, A. V.	en
dc.contributor.author	Bakirov, R.	en
dc.contributor.author	Bessada, C.	en
dc.date.accessioned	2021-08-31T15:05:01Z	-
dc.date.available	2021-08-31T15:05:01Z	-
dc.date.issued	2019	-
dc.identifier.citation	Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination / A. Rakhmatullin, M. Allix, I. B. Polovov, et al. — DOI 10.1016/j.jallcom.2019.01.355 // Journal of Alloys and Compounds. — 2019. — Vol. 787. — P. 1349-1355.	en
dc.identifier.issn	9258388	-
dc.identifier.other	Final	2
dc.identifier.other	All Open Access, Bronze, Green	3
dc.identifier.other	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85061838131&doi=10.1016%2fj.jallcom.2019.01.355&partnerID=40&md5=ce678e0cfb34c76206fe67a9573e9635
dc.identifier.uri	http://elar.urfu.ru/handle/10995/102705	-
dc.description.abstract	A combination of high field solid-state MAS NMR spectroscopy, X-ray diffraction, and first-principles calculations is used to elucidate the crystalline structure of CsSc3F10. At room temperature, this phase was found to crystallize in the Pmma (n°51) space group with a = 8.0837(1) Å, b = 7.5764(1) Å, and c = 6.8127(1) Å. The remarkable feature of CsSc3F10 is an unusual high cesium coordination number of 18. 45Sc -19F D-HMQC NMR method has been employed to investigate the connectivity of scandium with fluorine atoms. NMR parameters were determined using first principle DFT calculations and compared with experimentally obtained data. © 2019 Elsevier B.V.	en
dc.format.mimetype	application/pdf	en
dc.language.iso	en	en
dc.publisher	Elsevier Ltd	en
dc.rights	info:eu-repo/semantics/openAccess	en
dc.source	J Alloys Compd	2
dc.source	Journal of Alloys and Compounds	en
dc.subject	CASTEP	en
dc.subject	COORDINATION NUMBER	en
dc.subject	SOLID-STATE NMR	en
dc.subject	X-RAY	en
dc.subject	CALCULATIONS	en
dc.subject	DENSITY FUNCTIONAL THEORY	en
dc.subject	LIGHT POLARIZATION	en
dc.subject	X RAY DIFFRACTION	en
dc.subject	X RAYS	en
dc.subject	CASTEP	en
dc.subject	COORDINATION NUMBER	en
dc.subject	CRYSTALLINE STRUCTURE	en
dc.subject	FIRST PRINCIPLES	en
dc.subject	FIRST-PRINCIPLES CALCULATION	en
dc.subject	POWDER X RAY DIFFRACTION	en
dc.subject	SOLID STATE NMR	en
dc.subject	STRUCTURE DETERMINATION	en
dc.subject	NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY	en
dc.title	Combining solid state NMR, powder X-ray diffraction, and DFT calculations for CsSc3F10 structure determination	en
dc.type	Article	en
dc.type	info:eu-repo/semantics/article	en
dc.type	info:eu-repo/semantics/publishedVersion	en
dc.identifier.doi	10.1016/j.jallcom.2019.01.355	-
dc.identifier.scopus	85061838131	-
local.contributor.employee	Rakhmatullin, A., Conditions Extrêmes et Materiaux: Haute Température et Irradiation, CEMHTI, UPR 3079 -CNRS Univ Orleans, Orléans, 45071, France
local.contributor.employee	Allix, M., Conditions Extrêmes et Materiaux: Haute Température et Irradiation, CEMHTI, UPR 3079 -CNRS Univ Orleans, Orléans, 45071, France
local.contributor.employee	Polovov, I.B., Department of Rare Metals and Nanomaterials, Institute of Physics and Technology Ural Federal University, Ekaterinburg, Russian Federation
local.contributor.employee	Maltsev, D., Department of Rare Metals and Nanomaterials, Institute of Physics and Technology Ural Federal University, Ekaterinburg, Russian Federation
local.contributor.employee	Chukin, A.V., Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 19, Mira Str., Ekaterinburg, 620002, Russian Federation
local.contributor.employee	Bakirov, R., Department of Technology of Mechanical Engineering and Instrument Making, Votkinsk Branch of Kalashnikov Izhevsk State Technical University, 1, Shuvalova Str., Votkinsk, 427000, Russian Federation
local.contributor.employee	Bessada, C., Conditions Extrêmes et Materiaux: Haute Température et Irradiation, CEMHTI, UPR 3079 -CNRS Univ Orleans, Orléans, 45071, France
local.description.firstpage	1349	-
local.description.lastpage	1355	-
local.volume	787	-
dc.identifier.wos	000462592500154	-
local.contributor.department	Conditions Extrêmes et Materiaux: Haute Température et Irradiation, CEMHTI, UPR 3079 -CNRS Univ Orleans, Orléans, 45071, France
local.contributor.department	Department of Rare Metals and Nanomaterials, Institute of Physics and Technology Ural Federal University, Ekaterinburg, Russian Federation
local.contributor.department	Department of Theoretical Physics and Applied Mathematics, Ural Federal University, 19, Mira Str., Ekaterinburg, 620002, Russian Federation
local.contributor.department	Department of Technology of Mechanical Engineering and Instrument Making, Votkinsk Branch of Kalashnikov Izhevsk State Technical University, 1, Shuvalova Str., Votkinsk, 427000, Russian Federation
local.identifier.pure	da56c091-598a-4dc7-a148-bf9a0599a415	uuid
local.identifier.pure	9058708	-
local.identifier.eid	2-s2.0-85061838131	-
local.identifier.wos	WOS:000462592500154	-
Располагается в коллекциях:	Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC

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