Defect crystal structure of α-Na0.5-xR0.5+xF2+2x (R = Dy-Lu, Y) on X-Ray and electron diffraction data. I. MethoD of Defect structure modelling on the α-Na0.35Dy0.65F2.30 example

Мұқаба

Дәйексөз келтіру

Толық мәтін

Ашық рұқсат Ашық рұқсат
Рұқсат жабық Рұқсат берілді
Рұқсат жабық Тек жазылушылар үшін

Аннотация

For the first time, the crystal α-Na0.35Dy0.65F2.30 was studied using X-ray diffraction at 293 K and 85 K and electron diffraction at 293 K. A unified cluster model of the defective structure of nanostructured crystals with a fluorite-type structure, based on the polymorphism of ordered phases KR3F10 (R = Er, Yb), was expanded with a matrix part model based on the structure of the KYF4 compound. The unified cluster model was applied to construct the defective structure of α-Na0.35Dy0.65F2.30. It was found that the matrix part of the crystal contains Na+ и Dy3+ cations in a 1:1 ratio. Some of the anions in the matrix are displaced to the 32f positions (space group Fm3m). The excess Dy3+ forms octahedral-cubic clusters with Na+ [Na14–nDynF64+n] with cores in the form of distorted and regular cuboctahedrons {F12}. These are composed of interstitial anions in two 32f positions and one 48i position. The cluster component of the α-Na0.35Dy0.65F2.30 crystal contains octahedral-cubic clusters of f-, f–i- and i-types. Electron diffraction showed that α-Na0.35Dy0.65F2.30 is a nanostructured crystal. Its cluster component is in the form of plate-like inclusions about 5 nm thick with superstructural ordering and individual octahedral-cubic clusters. A model of their structure was proposed. Lowering the temperature to 85 K increases the number of interstitial F(32f)1 anions in the matrix component of the crystal.

Толық мәтін

Рұқсат жабық

Авторлар туралы

E. Sulyanova

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics of NRC “Kurchatov Institute”

Хат алмасуға жауапты Автор.
Email: sulyanova.e@crys.ras.ru
Ресей, Moscow

B. Sobolev

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics of NRC “Kurchatov Institute”

Email: sulyanova.e@crys.ras.ru
Ресей, Moscow

V. Nikolaichik

Institute of Microelectronics Technology Problems and High Purity Materials RAS

Email: sulyanova.e@crys.ras.ru
Ресей, 142432 Chernogolovka

A. Avilov

Shubnikov Institute of Crystallography of Kurchatov Complex of Crystallography and Photonics of NRC “Kurchatov Institute”

Email: sulyanova.e@crys.ras.ru
Ресей, Moscow

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Әрекет
1. JATS XML
Жүктеу
2. Pain. 1. Crystal α–Na0.5–xR0.5+xF2+2x (R = Dy-Lu, Y).

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Метадеректер
3. Fig. 2. Fourier difference maps of the electron density α-Na0.65Dy0.35F2.30 in the plane (110) at 293 (a) and 85 K (b). The step of the isolines is 0.2 Å–3.

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4. Fig. 3. Electron diffraction patterns of the sample α-Na0.35Dy0.65F2.30, projections along the axes of the zones: a – [100], b – [110], c – deflected [110], d – [111]. The oblique arrows indicate the diffuse scattering lines.

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Метадеректер
5. Fig. 4. Octahedron-cubic cluster in the structure of fluorite nanostructured crystals: a – i-type, b – f-type, c – f–i-type.

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Метадеректер
6. 5. The matrix cluster in the KRF4 structure (R = Y, Ho, Er, Tm, Yb) (a) and its octahedral part (b). The core of the {F8} cluster consisting of four anions F(8c), three anions F(48i) and one anion F(32f)3 (b).

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7. Fig. 6. Structure: a – β-KYb3F10, constructed from f–i-type clusters; b – β-KEr3F10 from alternating layers of octahedrocubic clusters of i- and f–i-types; c – α-KY3F10 from i-type clusters.

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8. Fig. 7. Dependence of the configuration of an octahedron-cubic cluster in a nanostructured crystal with a fluorite–type structure on: a - RF3 concentration, b – atomic number Z REE.

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9. Figure 8. Model of the cluster component of the defective structure α-Na0.35Dy0.65F2.30, containing an octahedron-cubic cluster: a – f-type, b – hybrid f–i-type, c–i-type.

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Метадеректер
10. Fig. 9. The structure of K0.265Gd0.735F2.47 (a). A model of the structure of ordered phase microinclusions in α-Na0.35Dy0.65F2.30 based on the structure K0.265Gd0.735F2.47 (b).

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