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利用高分辨率同步辐射数据对 Sr(5)(AsO(4))(3)Cl 进行里特韦尔德精修。

Rietveld refinement of Sr(5)(AsO(4))(3)Cl from high-resolution synchrotron data.

作者信息

Bell Anthony M T, Henderson C Michael B, Wendlandt Richard F, Harrison Wendy J

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 Feb 21;65(Pt 3):i16-i17. doi: 10.1107/S1600536809005054.

DOI:10.1107/S1600536809005054
PMID:21582034
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2968429/
Abstract

The apatite-type compound, penta-strontium tris-[arsenate(V)] chloride, Sr(5)(AsO(4))(3)Cl, has been synthesized by ion exchange at high temperature from a synthetic sample of mimetite [Pb(5)(AsO(4))(3)Cl] with SrCO(3) as a by-product. The results of the Rietveld refinement, based on high resolution synchrotron X-ray powder diffraction data, show that the title compound crystallizes in the same structure as other halogenoapatites with general formula A(5)(YO(4))(3)X (A = divalent cation, Y = penta-valent cation, and X = F, Cl or Br) in the space group P6(3)/m. The structure consists of isolated tetra-hedral AsO(4) (3-) anions (the As atom and two O atoms have m symmetry), separated by two crystallographically independent Sr(2+) cations that are located on mirror planes and threefold rotation axes, respectively. One Sr atom is coordinated by nine O atoms and the other by six. The chloride anions (site symmetry ) are at the 2a sites and are located in the channels of the structure.

摘要

磷灰石型化合物五锶三[砷酸盐(V)]氯化物,即Sr₅(AsO₄)₃Cl,是通过高温离子交换法,以氯磷铅矿[Pb₅(AsO₄)₃Cl]的合成样品与SrCO₃反应制备得到的,副产物为SrCO₃。基于高分辨率同步辐射X射线粉末衍射数据的Rietveld精修结果表明,该标题化合物与其他通式为A₅(YO₄)₃X(A = 二价阳离子,Y = 五价阳离子,X = F、Cl或Br)的卤代磷灰石具有相同的结构,空间群为P6₃/m。其结构由孤立的四面体AsO₄³⁻阴离子(As原子和两个O原子具有m对称性)组成,由两个分别位于镜面和三重旋转轴上的晶体学独立的Sr²⁺阳离子分隔开。一个Sr原子由九个O原子配位,另一个由六个O原子配位。氯离子(位点对称性)位于2a位点,处于结构的通道中。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5d42/2968429/9604016dddb0/e-65-00i16-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5d42/2968429/22d757d413ea/e-65-00i16-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5d42/2968429/9604016dddb0/e-65-00i16-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5d42/2968429/22d757d413ea/e-65-00i16-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5d42/2968429/9604016dddb0/e-65-00i16-fig2.jpg

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本文引用的文献

1
Rietveld refinement of Ba(5)(AsO(4))(3)Cl from high-resolution synchrotron data.基于高分辨率同步辐射数据对Ba(5)(AsO(4))(3)Cl进行Rietveld精修
Acta Crystallogr Sect E Struct Rep Online. 2008 Aug 23;64(Pt 9):i63-i64. doi: 10.1107/S1600536808026901.
2
Sr, Ba and Cd arsenates with the apatite-type structure.具有磷灰石型结构的砷酸锶、砷酸钡和砷酸镉。
Acta Crystallogr C. 2008 Sep;64(Pt 9):i82-6. doi: 10.1107/S0108270108023457. Epub 2008 Aug 9.
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Geometrical parameterization of the crystal chemistry of P6(3)/m apatites: comparison with experimental data and ab initio results.
Acta Crystallogr B. 2005 Dec;61(Pt 6):635-55. doi: 10.1107/S0108768105031125. Epub 2005 Nov 14.
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Prediction of apatite lattice constants from their constituent elemental radii and artificial intelligence methods.
Biomaterials. 2004 Mar;25(6):1123-30. doi: 10.1016/s0142-9612(03)00617-3.
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Structural derivation and crystal chemistry of apatites.磷灰石的结构推导与晶体化学
Acta Crystallogr B. 2003 Feb;59(Pt 1):1-16. doi: 10.1107/s0108768102019894. Epub 2003 Jan 28.