Crystal structure and migration paths of alkaline ions in NaVPO4F

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 show...

Full description

Saved in:
Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2020-07, Vol.22 (28), p.15876-15884
Main Authors: Semykina, D O, Yakovlev, I V, Lapina, O B, Kabanov, A A, Kosova, N V
Format: Article
Language:English
Subjects:
Composition
Crystal structure
Dirichlet problem
Ion exchange
Lithium ions
NMR
Nuclear magnetic resonance
Oxidation
Sodium
Solid state
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
cited_by
cites
container_end_page 15884
container_issue 28
container_start_page 15876
container_title Physical chemistry chemical physics : PCCP
container_volume 22
creator Semykina, D O
Yakovlev, I V
Lapina, O B
Kabanov, A A
Kosova, N V
description 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.
doi_str_mv 10.1039/d0cp02204g
format article
fullrecord <record><control><sourceid>proquest</sourceid><recordid>TN_cdi_proquest_miscellaneous_2421459253</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>2421459253</sourcerecordid><originalsourceid>FETCH-LOGICAL-g253t-e5301d4f3da5f4b6e2485c7e335a8f776615b7b5a07a4983a6abf61e4d4f8e113</originalsourceid><addsrcrecordid>eNpdkD9PwzAQxS0EEqWw8AkssbAE_N_JWEW0IFWUAVirS2KXFNcJtjPw7TECMTDd0-n37p4eQpeU3FDCq9uOtCNhjIjdEZpRoXhRkVIc_2mtTtFZjHtCCJWUz9CiDp8xgcMxhalNUzAYfIcP_S5A6gePR0hvEQ8Wg3sH13uD8zbi3uNHeH3aiOU5OrHgorn4nXP0srx7ru-L9Wb1UC_WxY5JngojOaGdsLwDaUWjDBOlbLXhXEJptVaKykY3EogGUZUcFDRWUSOypzSU8jm6_rk7huFjMjFtD31sjXPgzTDFLROMClnlZxm9-ofuhyn4nO6bUjJ3kdv6Ah4LWA0</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2426546310</pqid></control><display><type>article</type><title>Crystal structure and migration paths of alkaline ions in NaVPO4F</title><source>Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list)</source><creator>Semykina, D O ; Yakovlev, I V ; Lapina, O B ; Kabanov, A A ; Kosova, N V</creator><creatorcontrib>Semykina, D O ; Yakovlev, I V ; Lapina, O B ; Kabanov, A A ; Kosova, N V</creatorcontrib><description>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.</description><identifier>ISSN: 1463-9076</identifier><identifier>EISSN: 1463-9084</identifier><identifier>DOI: 10.1039/d0cp02204g</identifier><language>eng</language><publisher>Cambridge: Royal Society of Chemistry</publisher><subject>Composition ; Crystal structure ; Dirichlet problem ; Ion exchange ; Lithium ions ; NMR ; Nuclear magnetic resonance ; Oxidation ; Sodium ; Solid state</subject><ispartof>Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (28), p.15876-15884</ispartof><rights>Copyright Royal Society of Chemistry 2020</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>315,786,790,27957,27958</link.rule.ids></links><search><creatorcontrib>Semykina, D O</creatorcontrib><creatorcontrib>Yakovlev, I V</creatorcontrib><creatorcontrib>Lapina, O B</creatorcontrib><creatorcontrib>Kabanov, A A</creatorcontrib><creatorcontrib>Kosova, N V</creatorcontrib><title>Crystal structure and migration paths of alkaline ions in NaVPO4F</title><title>Physical chemistry chemical physics : PCCP</title><description>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.</description><subject>Composition</subject><subject>Crystal structure</subject><subject>Dirichlet problem</subject><subject>Ion exchange</subject><subject>Lithium ions</subject><subject>NMR</subject><subject>Nuclear magnetic resonance</subject><subject>Oxidation</subject><subject>Sodium</subject><subject>Solid state</subject><issn>1463-9076</issn><issn>1463-9084</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><recordid>eNpdkD9PwzAQxS0EEqWw8AkssbAE_N_JWEW0IFWUAVirS2KXFNcJtjPw7TECMTDd0-n37p4eQpeU3FDCq9uOtCNhjIjdEZpRoXhRkVIc_2mtTtFZjHtCCJWUz9CiDp8xgcMxhalNUzAYfIcP_S5A6gePR0hvEQ8Wg3sH13uD8zbi3uNHeH3aiOU5OrHgorn4nXP0srx7ru-L9Wb1UC_WxY5JngojOaGdsLwDaUWjDBOlbLXhXEJptVaKykY3EogGUZUcFDRWUSOypzSU8jm6_rk7huFjMjFtD31sjXPgzTDFLROMClnlZxm9-ofuhyn4nO6bUjJ3kdv6Ah4LWA0</recordid><startdate>20200728</startdate><enddate>20200728</enddate><creator>Semykina, D O</creator><creator>Yakovlev, I V</creator><creator>Lapina, O B</creator><creator>Kabanov, A A</creator><creator>Kosova, N V</creator><general>Royal Society of Chemistry</general><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>7X8</scope></search><sort><creationdate>20200728</creationdate><title>Crystal structure and migration paths of alkaline ions in NaVPO4F</title><author>Semykina, D O ; Yakovlev, I V ; Lapina, O B ; Kabanov, A A ; Kosova, N V</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-g253t-e5301d4f3da5f4b6e2485c7e335a8f776615b7b5a07a4983a6abf61e4d4f8e113</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>Composition</topic><topic>Crystal structure</topic><topic>Dirichlet problem</topic><topic>Ion exchange</topic><topic>Lithium ions</topic><topic>NMR</topic><topic>Nuclear magnetic resonance</topic><topic>Oxidation</topic><topic>Sodium</topic><topic>Solid state</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Semykina, D O</creatorcontrib><creatorcontrib>Yakovlev, I V</creatorcontrib><creatorcontrib>Lapina, O B</creatorcontrib><creatorcontrib>Kabanov, A A</creatorcontrib><creatorcontrib>Kosova, N V</creatorcontrib><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>MEDLINE - Academic</collection><jtitle>Physical chemistry chemical physics : PCCP</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Semykina, D O</au><au>Yakovlev, I V</au><au>Lapina, O B</au><au>Kabanov, A A</au><au>Kosova, N V</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Crystal structure and migration paths of alkaline ions in NaVPO4F</atitle><jtitle>Physical chemistry chemical physics : PCCP</jtitle><date>2020-07-28</date><risdate>2020</risdate><volume>22</volume><issue>28</issue><spage>15876</spage><epage>15884</epage><pages>15876-15884</pages><issn>1463-9076</issn><eissn>1463-9084</eissn><notes>ObjectType-Article-1</notes><notes>SourceType-Scholarly Journals-1</notes><notes>ObjectType-Feature-2</notes><notes>content type line 23</notes><abstract>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.</abstract><cop>Cambridge</cop><pub>Royal Society of Chemistry</pub><doi>10.1039/d0cp02204g</doi><tpages>9</tpages></addata></record>
fulltext fulltext
identifier ISSN: 1463-9076
ispartof Physical chemistry chemical physics : PCCP, 2020-07, Vol.22 (28), p.15876-15884
issn 1463-9076
1463-9084
language eng
recordid cdi_proquest_miscellaneous_2421459253
source Royal Society of Chemistry:Jisc Collections:Royal Society of Chemistry Read and Publish 2022-2024 (reading list)
subjects Composition
Crystal structure
Dirichlet problem
Ion exchange
Lithium ions
NMR
Nuclear magnetic resonance
Oxidation
Sodium
Solid state
title Crystal structure and migration paths of alkaline ions in NaVPO4F
url http://sfxeu10.hosted.exlibrisgroup.com/loughborough?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-09-22T08%3A31%3A41IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Crystal%20structure%20and%20migration%20paths%20of%20alkaline%20ions%20in%20NaVPO4F&rft.jtitle=Physical%20chemistry%20chemical%20physics%20:%20PCCP&rft.au=Semykina,%20D%20O&rft.date=2020-07-28&rft.volume=22&rft.issue=28&rft.spage=15876&rft.epage=15884&rft.pages=15876-15884&rft.issn=1463-9076&rft.eissn=1463-9084&rft_id=info:doi/10.1039/d0cp02204g&rft_dat=%3Cproquest%3E2421459253%3C/proquest%3E%3Cgrp_id%3Ecdi_FETCH-LOGICAL-g253t-e5301d4f3da5f4b6e2485c7e335a8f776615b7b5a07a4983a6abf61e4d4f8e113%3C/grp_id%3E%3Coa%3E%3C/oa%3E%3Curl%3E%3C/url%3E&rft_id=info:oai/&rft_pqid=2426546310&rft_id=info:pmid/&rfr_iscdi=true