Crystal Structure and Migration Paths of Alkaline Ions in NaVPO4F | Sciact - CRIS-система Института катализа

Crystal Structure and Migration Paths of Alkaline Ions in NaVPO4F Научная публикация

Журнал

PCCP: Physical Chemistry Chemical Physics
ISSN: 1463-9076 , E-ISSN: 1463-9084

Вых. Данные

Год: 2020, Том: 22, Номер: 28, Страницы: 15876-15884 Страниц : 9 DOI: 10.1039/d0cp02204g

Ключевые слова

VANADYL-TYPE DEFECTS; CATHODE; PERFORMANCE; FLUOROPHOSPHATE; SPECTROSCOPY; FAMILY

Авторы

Semykina D.O. ¹ , Yakovlev I.V. ² , Lapina O.B. ² , Kabanov A.A. ^3,4 , Kosova N.V. ¹

Организации

1	Institute of Solid State Chemistry and Mechanochemistry SB RAS, 18 Kutateladze, 630128 Novosibirsk, Russia
2	Boreskov Institute of Catalysis SB RAS, 5 Pr. Lavrent’eva, 630090 Novosibirsk, Russia
3	Samara State Technical University, SCTMS, 12 Novo-Sadovaya, 443110 Samara, Russia
4	P. N. Lebedev Physical Institute of the Russian Academy of Sciences, 221 Novo-Sadovaya, 443011 Samara, Russia

Информация о финансировании (3)

1	Федеральное агентство научных организаций России	0301-2016-0021 (АААА-А17-117030310277-6)
2	Российский научный фонд	19-73-10026 (АААА-А19-119102490043-4)
3	Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)	ГЗ-2017-2020

A sample with a nominal composition ‘NaVPO4F’ is prepared by mechanochemically assisted solid-state synthesis using quenching. A detailed study of its crystal and local structure is conducted by means of XRD and FTIR and solid-state 31P NMR spectroscopies in comparison with Na3V2(PO4)2F3. It is shown that the as-prepared ‘NaVPO4F’ has a multiphase composition, including NaVPO4F as the main phase and Na3V2(PO4)2F3 and Na2.57V4P4O17F as the side products. The crystal structure of NaVPO4F is described in the monoclinic C2/c space group. It is characterized by negligible V3+/V4+ oxidation with the corresponding F−/O2− substitution and the presence of structural disordering. Using the Voronoi–Dirichlet partition (VDP) method, the Na+ and Li+ migration pathways in Tavorite-like NaVPO4F and closely related LiVPO4F (with the triclinic structure, P1 S.G.) are analyzed. While the Na+ migration is suppressed in both cases, the Na+/Li+ ion exchange in NaVPO4F with the formation of monoclinic LiVPO4F could occur, but is difficult due to the sodium immobility rather than the instability of the lithium derivatives as was concluded from the DFT calculations.

Semykina D.O. , Yakovlev I.V. , Lapina O.B. , Kabanov A.A. , Kosova N.V.
Crystal Structure and Migration Paths of Alkaline Ions in NaVPO4F
PCCP: Physical Chemistry Chemical Physics. 2020. V.22. N28. P.15876-15884. DOI: 10.1039/d0cp02204g WOS Scopus РИНЦ CAPlus PMID OpenAlex

Поступила в редакцию:	24 апр. 2020 г.
Принята к публикации:	23 июн. 2020 г.
Опубликована online:	25 июн. 2020 г.
Опубликована в печати:	28 июл. 2020 г.

Web of science:	WOS:000552193500004
Scopus:	2-s2.0-85088676010
РИНЦ:	45444031
Chemical Abstracts:	2020:1246077
PMID (PubMed):	32638762
OpenAlex:	W3037235717

БД	Цитирований
Web of science	10
Scopus	10
РИНЦ	9
OpenAlex	10