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首页> 外文期刊>Physical chemistry chemical physics: PCCP >Crystal structure and migration paths of alkaline ions in NaVPO4F
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Crystal structure and migration paths of alkaline ions in NaVPO4F

机译：Navpo4f中碱性离子的晶体结构和迁移路径

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摘要

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(31)P NMR spectroscopies in comparison with Na3V2(PO4)(2)F-3. It is shown that the as-prepared 'NaVPO4F' has a multiphase composition, including NaVPO4F as the main phase and Na3V2(PO4)(2)F(3)and Na2.57V4P4O17F as the side products. The crystal structure of NaVPO4F is described in the monoclinicC2/cspace group. It is characterized by negligible V3+/V(4+)oxidation with the corresponding F-/O(2-)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 & x304; 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.
机译：使用淬火的机械化学辅助固态合成制备具有标称组合物'NaVPO4F'的样品。与Na 3V 2（PO4）（2）F-3相比，通过XRD和FTIR和固态（31）P NMR光谱进行其晶体和局部结构的详细研究。结果表明，AS制备的'NavPO4F'具有多相组合物，包括NaVPO4F作为主相和Na3v2（PO4）（2）F（3）和Na2.57V4O17F作为侧面产品。纳米威尔科省/ CSPACE组中描述了NaVPO4F的晶体结构。其特征在于忽略的V3 + / V（4+）氧化，相应的F-/ O（2-）取代和结构性排放的存在。使用voronoi-dirichlet分区（VDP）方法，分析了许多纳米NavPO4F中的NA（+）和Li（+）迁移途径和密切相关的LIVPO4F（具有三星结构，P1和X304; S.G.）。虽然在这两种情况下抑制了Na（+）迁移，但可以发生NaVPO4F中的Na + / Li（+）离子交换，但由于不动的钠而不是锂衍生物的不稳定性，难以形成为锂衍生物从DFT计算中得出结论。

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    Semykina D. O.; Yakovlev I. V; Lapina O. B.; Kabanov A. A.; Kosova N. V;

  • 作者单位

    Inst Solid State Chem &

    Mechanochemisby SB RAS 18 Kutateladze Novosibirsk 630128 Russia;

    Boreskov Inst Catalysis SB RAS 5 Pr Lavrenteva Novosibirsk 630090 Russia;

    Boreskov Inst Catalysis SB RAS 5 Pr Lavrenteva Novosibirsk 630090 Russia;

    Samara State Tech Univ SCTMS 12 Novo Sadovaya Samara 443110 Russia;

    Inst Solid State Chem &

    Mechanochemisby SB RAS 18 Kutateladze Novosibirsk 630128 Russia;

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  • 正文语种 eng
  • 中图分类 物理学;化学;
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