CaCO3-SrCO3固溶体的晶体结构和高压相行为

IF 1.2 4区 地球科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY
Lea Pennacchioni, Naira S. Martirosyan, Anna Pakhomova, Jannes König, Richard Wirth, Sandro Jahn, Monika Koch-Müller, Sergio Speziale
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At ambient conditions, <span>\\(\\hbox {Ca}_{0.82}\\hbox {Sr}_{0.18}\\)</span> <span>\\(\\hbox {CO}_{3}\\)</span> crystallizes in a monoclinic structure, isostructural to <span>\\(\\hbox {CaCO}_{3}\\)</span>-II, Sr-calcite-II (Sr-CC-II), with space group <span>\\(P2_1/c\\)</span>, 4 formula units per unit cell, <i>Z</i>, <span>\\(a = 6.4237(7)\\)</span> Å, <span>\\(b = 5.0176(1)\\)</span> Å, <span>\\(c = 8.1129(1)\\)</span> Å, <span>\\(\\beta = 108.064(1)^\\circ\\)</span> and <span>\\(V=248.60(1)\\)</span> Å<span>\\(^3\\)</span> (where the number in parenthesis is 1<span>\\(\\sigma\\)</span> uncertainties on the last digit). At 1.72(5) GPa, a structural phase transition is observed to a new monoclinic structure, Sr-calcite-IIIc (Sr-CC-IIIc), with space group <span>\\(P2_1/m\\)</span> and <span>\\(Z=8\\)</span> (<span>\\(a~=~6.2683(2)\\)</span> Å, <span>\\(b = 9.9220(5)\\)</span> Å, <span>\\(c = 7.6574(6)\\)</span> Å, <span>\\(\\beta = 103.856(6)^\\circ\\)</span> and <span>\\(V = 462.39(5)\\)</span> Å<span>\\(^3\\)</span>), different from any pure <span>\\(\\hbox {CaCO}_{3}\\)</span> polymorph. At 12 GPa, the sample transformed to a triclinic structure, Sr-calcite-IIIb (Sr-CC-IIIb), with space group <span>\\(P{\\bar{1}}\\)</span> and <span>\\(Z=4\\)</span> ( <span>\\(a=6.059(5)\\)</span> Å, <span>\\(b=6.280(2)\\)</span> Å, <span>\\(c=6.331(2)\\)</span> Å, <span>\\(\\alpha =95.20(3)^\\circ\\)</span>, <span>\\(\\beta =108.89(5)^\\circ\\)</span>, <span>\\(\\gamma =110.52(5)^\\circ\\)</span> and <span>\\(V=207.7(2)\\)</span> Å<span>\\(^3\\)</span>), isostructural to end-member <span>\\(\\hbox {CaCO}_{3}\\)</span>-IIIb. Finally, at 17 GPa, a transition is observed to Sr-calcite-VI (Sr-CC-VI), with space group <span>\\(P{\\bar{1}}\\)</span> and <span>\\(Z=2\\)</span> (<span>\\(a=3.444(3)\\)</span> Å, <span>\\(b=4.985(4)\\)</span> Å, <span>\\(c=5.761(5)\\)</span> Å, <span>\\(\\alpha =77.05(7)^\\circ\\)</span>, <span>\\(\\beta =84.92(7)^\\circ\\)</span>, <span>\\(\\gamma =89.00(7)^\\circ\\)</span> and <span>\\(V=96.0(1)\\)</span> Å<span>\\(^3\\)</span>), isostructural to end-member <span>\\(\\hbox {CaCO}_{3}\\)</span>-VI, which is preserved up to the maximum investigated pressure of 22 GPa. The results of this study show the effect of Sr/Ca cationic substitution on the high-pressure behavior and physical properties of a <span>\\(\\hbox {CaCO}_{3}\\)</span>–<span>\\(\\hbox {SrCO}_{3}\\)</span> solid solution. 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引用次数: 0

摘要

在0 ~ 22 GPa的压力范围内,采用不同的传压介质,用单晶x射线衍射研究了合成的成分为\(\hbox {Ca}_{0.82}\hbox {Sr}_{0.18}\)\(\hbox {CO}_{3}\)的\(\hbox {CaCO}_{3}\) - \(\hbox {SrCO}_{3}\)固溶体。样品在dac中压缩,使用最高为\(\sim\) 9 GPa的Ne和最高为\(\sim\) 22 GPa的Ar。在环境条件下,\(\hbox {Ca}_{0.82}\hbox {Sr}_{0.18}\)\(\hbox {CO}_{3}\)结晶为单棱柱状结构,同结构为\(\hbox {CaCO}_{3}\) -II, Sr-calcite-II (sr - ccc -II),空间群为\(P2_1/c\),每单元有4个公式单位,Z, \(a = 6.4237(7)\) Å, \(b = 5.0176(1)\) Å, \(c = 8.1129(1)\) Å, \(\beta = 108.064(1)^\circ\)和\(V=248.60(1)\) Å \(^3\)(括号中的数字为1 \(\sigma\)最后一位的不确定度)。在1.72(5)GPa处,观察到一个新的单斜晶型Sr-calcite-IIIc (sr -c - iiic)的结构相变,其空间群为\(P2_1/m\)和\(Z=8\) (\(a~=~6.2683(2)\) Å, \(b = 9.9220(5)\) Å, \(c = 7.6574(6)\) Å, \(\beta = 103.856(6)^\circ\)和\(V = 462.39(5)\) Å \(^3\)),不同于任何纯\(\hbox {CaCO}_{3}\)多晶型。在12 GPa下,样品转变为三线状结构Sr-calcite-IIIb (Sr-CC-IIIb),具有空间群\(P{\bar{1}}\)和\(Z=4\) (\(a=6.059(5)\) Å, \(b=6.280(2)\) Å, \(c=6.331(2)\) Å, \(\alpha =95.20(3)^\circ\), \(\beta =108.89(5)^\circ\), \(\gamma =110.52(5)^\circ\)和\(V=207.7(2)\) Å \(^3\)),端元\(\hbox {CaCO}_{3}\) -IIIb等结构。最后,在17 GPa处,观察到Sr-calcite-VI (Sr-CC-VI)的转变,其空间群为\(P{\bar{1}}\)和\(Z=2\) (\(a=3.444(3)\) Å, \(b=4.985(4)\) Å, \(c=5.761(5)\) Å, \(\alpha =77.05(7)^\circ\), \(\beta =84.92(7)^\circ\), \(\gamma =89.00(7)^\circ\)和\(V=96.0(1)\) Å \(^3\)),与端元\(\hbox {CaCO}_{3}\) -VI的结构相同,直至最大研究压力为22 GPa。研究结果表明Sr/Ca阳离子取代对\(\hbox {CaCO}_{3}\) - \(\hbox {SrCO}_{3}\)固溶体高压行为和物理性质的影响。\(\hbox {Ca}_{0.82}\hbox {Sr}_{0.18}\hbox {CO}_3\)的相演化和Sr-CC-IIIc的结晶不同于端元\(\hbox {CaCO}_{3}\)的高压多晶,这表明将碳酸盐的研究扩展到比纯端元组成更复杂的体系的重要性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Crystal structure and high-pressure phase behavior of a CaCO3–SrCO3 solid solution

Crystal structure and high-pressure phase behavior of a CaCO3–SrCO3 solid solution

A synthetic \(\hbox {CaCO}_{3}\)\(\hbox {SrCO}_{3}\) solid solution with composition \(\hbox {Ca}_{0.82}\hbox {Sr}_{0.18}\) \(\hbox {CO}_{3}\) was investigated by single-crystal X-ray diffraction in the pressure range between 0 and 22 GPa using different pressure-transmitting media. The samples were compressed in DACs using Ne up to \(\sim\)9 GPa and Ar up to \(\sim\)22 GPa. At ambient conditions, \(\hbox {Ca}_{0.82}\hbox {Sr}_{0.18}\) \(\hbox {CO}_{3}\) crystallizes in a monoclinic structure, isostructural to \(\hbox {CaCO}_{3}\)-II, Sr-calcite-II (Sr-CC-II), with space group \(P2_1/c\), 4 formula units per unit cell, Z, \(a = 6.4237(7)\) Å, \(b = 5.0176(1)\) Å, \(c = 8.1129(1)\) Å, \(\beta = 108.064(1)^\circ\) and \(V=248.60(1)\) Å\(^3\) (where the number in parenthesis is 1\(\sigma\) uncertainties on the last digit). At 1.72(5) GPa, a structural phase transition is observed to a new monoclinic structure, Sr-calcite-IIIc (Sr-CC-IIIc), with space group \(P2_1/m\) and \(Z=8\) (\(a~=~6.2683(2)\) Å, \(b = 9.9220(5)\) Å, \(c = 7.6574(6)\) Å, \(\beta = 103.856(6)^\circ\) and \(V = 462.39(5)\) Å\(^3\)), different from any pure \(\hbox {CaCO}_{3}\) polymorph. At 12 GPa, the sample transformed to a triclinic structure, Sr-calcite-IIIb (Sr-CC-IIIb), with space group \(P{\bar{1}}\) and \(Z=4\) ( \(a=6.059(5)\) Å, \(b=6.280(2)\) Å, \(c=6.331(2)\) Å, \(\alpha =95.20(3)^\circ\), \(\beta =108.89(5)^\circ\), \(\gamma =110.52(5)^\circ\) and \(V=207.7(2)\) Å\(^3\)), isostructural to end-member \(\hbox {CaCO}_{3}\)-IIIb. Finally, at 17 GPa, a transition is observed to Sr-calcite-VI (Sr-CC-VI), with space group \(P{\bar{1}}\) and \(Z=2\) (\(a=3.444(3)\) Å, \(b=4.985(4)\) Å, \(c=5.761(5)\) Å, \(\alpha =77.05(7)^\circ\), \(\beta =84.92(7)^\circ\), \(\gamma =89.00(7)^\circ\) and \(V=96.0(1)\) Å\(^3\)), isostructural to end-member \(\hbox {CaCO}_{3}\)-VI, which is preserved up to the maximum investigated pressure of 22 GPa. The results of this study show the effect of Sr/Ca cationic substitution on the high-pressure behavior and physical properties of a \(\hbox {CaCO}_{3}\)\(\hbox {SrCO}_{3}\) solid solution. The phase evolution of \(\hbox {Ca}_{0.82}\hbox {Sr}_{0.18}\hbox {CO}_3\) and the crystallization of a new phase, Sr-CC-IIIc, different from the high-pressure polymorphs of end-member \(\hbox {CaCO}_{3}\), point to the importance of extending the study of carbonates to more complex systems than pure end-member compositions.

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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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