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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Comparative investigations of the crystal structure and photoluminescence property of eulytite-type Ba3Eu(PO4)(3) and Sr3Eu(PO4)(3)
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Comparative investigations of the crystal structure and photoluminescence property of eulytite-type Ba3Eu(PO4)(3) and Sr3Eu(PO4)(3)

机译：辉沸石型Ba3Eu（PO4）（3）和Sr3Eu（PO4）（3）的晶体结构和光致发光性能的比较研究

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摘要

In this study, the Ba3Eu(PO4)(3) and Sr3Eu(PO4)(3) compounds were synthesized and the crystal structures were determined for the first time by Rietveld refinement using powder X-ray diffraction (XRD) patterns. Ba3Eu( PO4) 3 crystallizes in cubic space group I (4) over bar 3d, with cell parameters of a = 10.47996(9) angstrom, V = 1151.01(3) angstrom(3) and Z = 4; Ba2+ and Eu3+ occupy the same site with partial occupancies of 3/4 and 1/4, respectively. Besides, in this structure, there exists two distorted kinds of the PO4 polyhedra orientation. Sr3Eu(PO4)(3) is isostructural to Ba3Eu(PO4)(3) and has much smaller cell parameters of a = 10.1203(2) angstrom, V = 1036.52(5) angstrom(3). The bandgaps of Ba3Eu(PO4)(3) and Sr3Eu(PO4)(3) are determined to be 4.091 eV and 3.987 eV, respectively, based on the UV-Vis diffuse reflectance spectra. The photoluminescence measurements reveal that, upon 396 nm n-UV light excitation, Ba3Eu(PO4)(3) and Sr3Eu(PO4)(3) exhibit orange-red emission with two main peaks at 596 nm and prevailing 613 nm, corresponding to the D-5(0) -> F-7(1) and D-5(0) -> F-7(2) transitions of Eu3+, respectively. The dynamic disordering in the crystal structures contributes to the broadening of the luminescence spectra. The electronic structure of the phosphates was calculated by the first-principles method. The analysis elucidats that the band structures are mainly governed by the orbits of phosphorus, oxygen and europium, and the sharp peaks of the europium f-orbit occur at the top of the valence bands.
机译：在这项研究中，合成了Ba3Eu（PO4）（3）和Sr3Eu（PO4）（3）化合物，并利用粉末X射线衍射（XRD）图案通过Rietveld精炼首次确定了晶体结构。 Ba3Eu（PO4）3在条形3d上的立方空间群I（4）中结晶，晶胞参数为a = 10.47996（9）埃，V = 1151.01（3）埃（3），Z = 4; Ba2 +和Eu3 +占据相同的位置，分别占据3/4和1/4。此外，在这种结构中，存在两种畸变的PO4多面体取向。 Sr3Eu（PO4）（3）与Ba3Eu（PO4）（3）同构，并且具有更小的单元格参数，即a = 10.1203（2）埃，V = 1036.52（5）埃（3）。根据UV-Vis漫反射光谱，Ba3Eu（PO4）（3）和Sr3Eu（PO4）（3）的带隙分别确定为4.091 eV和3.987 eV。光致发光测量表明，在396 nm n-UV光激发下，Ba3Eu（PO4）（3）和Sr3Eu（PO4）（3）呈现橙红色发射，在596 nm和613 nm处有两个主峰，分别对应于Eu3 +的D-5（0）-> F-7（1）和D-5（0）-> F-7（2）跃迁。晶体结构中的动态无序有助于发光光谱的拓宽。通过第一原理方法计算磷酸盐的电子结构。分析表明，能带结构主要受磷，氧和euro的轨道支配，the f轨道的尖峰出现在价带的顶部。

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