Structural features and spectroscopy study of H-bearing arctite, BaCa7Na5(PO4)6F3, from the Khibiny alkaline massif, Kola Peninsula

IF 1.5 4区地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Physics and Chemistry of Minerals Pub Date : 2026-09-08 DOI:10.1007/s00269-026-01367-7

G. S. Ilyin, E. A. Pankrushina, D. V. Deyneko, N. V. Chukanov, D. A. Mandrygina, S. A. Vozchikova, S. M. Aksenov

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Abstract

The crystal structure, infrared, Raman, excitation- and emission-mode photoluminescence spectra as well as thermal behavior of hydrogen- and REE-bearing natural arctite have been studied. The trigonal unit cell parameters are: a = 7.0773(1), c = 41.2197(6) Å, V = 1788.01(4) Å³; sp. gr. R\(\:\stackrel{-}{3}\)m. The crystal structure was solved and refined to the final R = 2.02% based on 848 I > 3σ(I). Taking into account the IR spectroscopy data, the charge-balanced empirical formula calculated for 6 phosphorus atoms is (Z = 3): (H⁺,H₃O⁺)_0.88(Ca_6.62Na_4.40Ba_1.00Ce_0.07La_0.03)_Σ12.12(PO₄)_5.82(HPO₄)_0.18F_2.85(OH)_0.15. The crystal structure of arctite is characterized by the presence of anion-centered [F₃M₁₂] trimers (M = Na, Ca) composed of face-shared anion-centered FM₆ octahedra. The simultaneous presence of basic (Ca²⁺···OH^–) and acid (HPO₄^2–, H₃O⁺, H⁺) species is a specific feature of the studied H-bearing sample. Similar synthetic materials may be of practical interest as luminophores. Luminescent properties of the studied sample are related to the admixed Ce³⁺ and Sm³⁺ ions.

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科拉半岛希比尼碱性地块含h射影岩BaCa7Na5(PO4)6F3的结构特征及光谱研究

研究了含氢和稀土天然摩擦石的晶体结构、红外光谱、拉曼光谱、激发模式和发射模式光致发光光谱以及热行为。三角单元胞参数为：a = 7.0773(1), c = 41.2197(6) Å， V = 1788.01(4) Å3；sp. gr. R \(\:\stackrel{-}{3}\) m.对晶体结构进行求解和细化，最终得到R = 2.02% based on 848 I > 3σ(I). Taking into account the IR spectroscopy data, the charge-balanced empirical formula calculated for 6 phosphorus atoms is (Z = 3): (H+,H3O+)0.88(Ca6.62Na4.40Ba1.00Ce0.07La0.03)Σ12.12(PO4)5.82(HPO4)0.18F2.85(OH)0.15. The crystal structure of arctite is characterized by the presence of anion-centered [F3M12] trimers (M = Na, Ca) composed of face-shared anion-centered FM6 octahedra. The simultaneous presence of basic (Ca2+···OH–) and acid (HPO42–, H3O+, H+) species is a specific feature of the studied H-bearing sample. Similar synthetic materials may be of practical interest as luminophores. Luminescent properties of the studied sample are related to the admixed Ce3+ and Sm3+ ions.

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来源期刊

Physics and Chemistry of Minerals 地学-材料科学：综合

CiteScore

2.90

自引率

14.30%

发文量

审稿时长

3 months

期刊介绍： Physics and Chemistry of Minerals is an international journal devoted to publishing articles and short communications of physical or chemical studies on minerals or solids related to minerals. The aim of the journal is to support competent interdisciplinary work in mineralogy and physics or chemistry. Particular emphasis is placed on applications of modern techniques or new theories and models to interpret atomic structures and physical or chemical properties of minerals. Some subjects of interest are: -Relationships between atomic structure and crystalline state (structures of various states, crystal energies, crystal growth, thermodynamic studies, phase transformations, solid solution, exsolution phenomena, etc.) -General solid state spectroscopy (ultraviolet, visible, infrared, Raman, ESCA, luminescence, X-ray, electron paramagnetic resonance, nuclear magnetic resonance, gamma ray resonance, etc.) -Experimental and theoretical analysis of chemical bonding in minerals (application of crystal field, molecular orbital, band theories, etc.) -Physical properties (magnetic, mechanical, electric, optical, thermodynamic, etc.) -Relations between thermal expansion, compressibility, elastic constants, and fundamental properties of atomic structure, particularly as applied to geophysical problems -Electron microscopy in support of physical and chemical studies -Computational methods in the study of the structure and properties of minerals -Mineral surfaces (experimental methods, structure and properties)