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Nanostructured Crystals of Fluorite Phases Sr1 – xRxF2 + x (R Are Rare-Earth Elements) and Their Ordering. 15. Concentration Dependence of the Defect Structure of As Grown Nonstoichiometric Phases Sr1 – xRxF2 + x (R = Sm, Gd)

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Abstract

The defect structure of as grown single crystals Sr1 – xSmxF2 + x (x = 0.14, 0.26) and Sr1 – xGdxF2 + x (x = 0.12, 0.19, 0.30) grown under identical conditions was studied by X-ray diffraction. All crystals belong to the CaF2 structure type, sp. gr. \(Fm\bar {3}m\). All phases contain interstitial fluoride ions in the 48i site and vacancies in the main anionic motif. In Sr0.70Gd0.30F2.30 interstitial fluoride anions were found also in the 4b site; in Sr0.88Gd0.12F2.12, in the 32f site. Relaxation displacements of a part of F(8c) anions to the 32f site are observed in Sr0.86Sm0.14F2.14. Displacements of cations to the 24e site occur in all the phases under study; in the phases with R = Gd, there are also displacements to the 32f site. A model of the defect structure of the phases Sr1 ‒ xRxF2 + x (R = Sm, Gd) is proposed. According to this model, interstitial fluoride anions and R3+ cations are grouped into octacubic clusters [Sr14 – nRnF64 + n]. The average number of R3+ per cluster decreases from 6 to 4.5 with increasing х, the volume of the cluster core increases from 61.2(1) to 65.9(2) Å3, and the volume per cluster decreases from 2419.9(5) to 783.5(2) Å3.

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Funding

The study was supported by the Russian Foundation for Basic Research (project no. 17-00-00118; the preparation of crystalline samples) and the Ministry of Science and Higher Education of the Russian Federation within the framework of the state assignment using equipment of the Center of Collective Use of the Federal Scientific Research Centre “Crystallography and Photonics” of the Russian Academy of Sciences (study of structural characteristics of crystals).

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Authors and Affiliations

  1. Shubnikov Institute of Crystallography of Federal Scientific Research Centre “Crystallography and Photonics,” Russian Academy of Sciences, 119333, Moscow, Russia

    E. A. Sulyanova, D. N. Karimov & B. P. Sobolev

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  1. E. A. Sulyanova
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  2. D. N. Karimov
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  3. B. P. Sobolev
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Correspondence to E. A. Sulyanova.

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Translated by T. Safonova

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Sulyanova, E.A., Karimov, D.N. & Sobolev, B.P. Nanostructured Crystals of Fluorite Phases Sr1 – xRxF2 + x (R Are Rare-Earth Elements) and Their Ordering. 15. Concentration Dependence of the Defect Structure of As Grown Nonstoichiometric Phases Sr1 – xRxF2 + x (R = Sm, Gd). Crystallogr. Rep. 64, 873–878 (2019). https://doi.org/10.1134/S1063774519050225

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