Nefedovite, Na5Ca4(PO4)4F: thermal evolution, phase transition and crystal structure refinement

IF 1.2 4区 地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY Physics and Chemistry of Minerals Pub Date : 2024-04-22 DOI:10.1007/s00269-024-01276-7
Margarita S. Avdontceva, Andrey P. Shablinskii, Maria G. Krzhizhanovskaya, Sergey V. Krivovichev, Andrey A. Zolotarev, Vladimir N. Bocharov, Natalia S. Vlasenko, Evgenia Yu. Avdontseva, Victor N. Yakovenchuk
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Abstract

Nefedovite, Na5Ca4(PO4)4F, has been investigated by in situ high-temperature powder (30–690 °C) and single crystal (27–827 °C) X-ray diffraction and Raman spectroscopy. Nefedovite is tetragonal, space group I-4, a = 11.6560(2), c = 5.4062(2) Å, V = 734.50(2) Å3 (R1 = 0.0149). Nefedovite is a 1D antiperovskite, since its crystal structure contains chains of corner-sharing anion-centered [FCa4Na2]9+ octahedra. The chains are parallel to the c direction. Nefedovite is stable up to 727 °C and undergoes a displacive phase transition in the temperature range 277–327 °C. With increasing temperature, the PO4 tetrahedra in the crystal structure of nefedovite gradually rotate around the imaginary fourfold inversion axes aligning the O2O3 edge parallel to [110], which ultimately leads to the appearance of the mirror plane perpendicular to the c direction and the change of space group from I-4 (82) to I4/m (87). The crystal structure of nefedovite expands strongly anisotropically with the direction of the maximum thermal expansion oriented perpendicular to the chains of anion-centered octahedra. The information-based structural complexity analysis demonstrates that both low- and high-temperature modifications of nefedovite are structurally simple with the IG,total value less than 100 bits per unit cell. The structural complexity decreases along the phase transition, which is typical for displacive phase transitions.

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Nefedovite、Na5Ca4(PO4)4F:热演化、相变和晶体结构完善
通过原位高温粉末(30-690 °C)和单晶(27-827 °C)X 射线衍射和拉曼光谱,对 Nefedovite(Na5Ca4(PO4)4F)进行了研究。Nefedovite 为四方晶,空间群 I-4,a = 11.6560(2),c = 5.4062(2) Å,V = 734.50(2) Å3 (R1 = 0.0149)。Nefedovite 是一种一维反沸石,因为它的晶体结构包含以阴离子为中心的[FCa4Na2]9+八面体共角链。这些链平行于 c 方向。内闪石在 727 ℃ 以下稳定,在 277-327 ℃ 温度范围内发生置换相变。随着温度的升高,nefedovite 晶体结构中的 PO4 四面体逐渐围绕假想的四倍反转轴旋转,使 O2...O3 边沿平行于[110],最终导致出现垂直于 c 方向的镜面,空间群从 I-4(82)变为 I4/m(87)。霞石的晶体结构具有强烈的各向异性膨胀,最大热膨胀方向垂直于阴离子中心八面体链。基于信息的结构复杂性分析表明,霞石的低温和高温变质结构都很简单,每个单位晶胞的 IG 总值小于 100 位。结构复杂性随着相变而降低,这是典型的置换相变。
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来源期刊
Physics and Chemistry of Minerals
Physics and Chemistry of Minerals 地学-材料科学:综合
CiteScore
2.90
自引率
14.30%
发文量
43
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)
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