当前位置：
X-MOL 学术
›
Chem. Mater.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Nontypical Luminescence Properties and Structural Relation of Ba3P5N10X:Eu2+ (X = Cl, I): Nitridophosphate Halides with Zeolite-like Structure
Chemistry of Materials ( IF 7.2 ) Pub Date : 2015-09-08 00:00:00 , DOI: 10.1021/acs.chemmater.5b02668 Alexey Marchuk 1 , Sebastian Wendl 1 , Nedzada Imamovic 1 , Frank Tambornino 1 , Detlef Wiechert 2 , Peter J. Schmidt 2 , Wolfgang Schnick 1
Chemistry of Materials ( IF 7.2 ) Pub Date : 2015-09-08 00:00:00 , DOI: 10.1021/acs.chemmater.5b02668 Alexey Marchuk 1 , Sebastian Wendl 1 , Nedzada Imamovic 1 , Frank Tambornino 1 , Detlef Wiechert 2 , Peter J. Schmidt 2 , Wolfgang Schnick 1
Affiliation
|
The isotypic nitridophosphates Ba3P5N10X (X = Cl, I) have been synthesized by high-temperature reaction under pressures between 1 and 5 GPa. The crystal structures of both compounds were solved and refined using single-crystal X-ray diffraction data. Accuracy of the structure determination as well as phase purity of the products were confirmed by Rietveld refinement and FTIR spectroscopy. The band gap values (4.0–4.3 eV) for the direct transitions were determined from UV–vis data using the Kubelka–Munk function and were confirmed by DFT calculations. Both compounds crystallize in the Ba3P5N10Br structure type (space group Pnma (No. 62), Z = 8; Ba3P5N10Cl, a = 12.5182(5) Å, b = 13.1798(5) Å, c = 13.7676(6) Å, R1 = 0.0214, wR2 = 0.0526; Ba3P5N10I, a = 12.6311(7) Å, b = 13.2565(8) Å, c = 13.8689(8) Å, R1 = 0.0257, wR2 = 0.0586) with a tetrahedra network being analogous to the topology of the JOZ zeolite structure type. The crystal structure is built up of all-side vertex-sharing PN4 tetrahedra leading to a zeolite-like framework with three-dimensional achter-ring channels containing alternately Ba and respective halide atoms. The condensed dreier-, vierer-, and sechser-rings form two different composite building units made up of 344286-cages. Upon being doped with Eu2+, the title compounds exhibit intriguing luminescence properties, which were compared with that of Ba3P5N10Br:Eu2+. Upon excitation by near-UV light, nonsaturated color luminescence from multiple emission centers was observed in the orange (X = Cl) and cyan to amber (X = I) spectral range of the visible spectrum.
中文翻译：
Ba 3 P 5 N 10 X：Eu 2+（X = Cl，I）：具有沸石状结构的卤化磷氮化物的非典型发光性质和结构关系
通过在1至5 GPa之间的压力下进行高温反应合成了同型的亚硝酸盐磷酸盐Ba 3 P 5 N 10 X（X = Cl，I）。使用单晶X射线衍射数据解析并精制了这两种化合物的晶体结构。通过Rietveld精制和FTIR光谱确认了结构确定的准确性以及产物的相纯度。使用Kubelka-Munk函数从UV-vis数据确定直接跃迁的带隙值（4.0-4.3 eV），并通过DFT计算确认。两种化合物均以Ba 3 P 5 N 10 Br结构类型（空间群Pnma（No. 62），Z= 8; Ba 3 P 5 N 10 Cl，a＝ 12.5182（5），b＝ 13.1798（5），c＝ 13.7676（6），R 1 ＝ 0.0214，wR 2 ＝ 0.0526； n ＝ 1。Ba 3 P 5 N 10 I，a = 12.6311（7）Å，b = 13.2565（8）Å，c = 13.8689（8）Å，R 1 = 0.0257 ，wR 2 = 0.0586），四面体网络类似于JOZ沸石结构类型的拓扑。晶体结构由全方位顶点共享PN 4构成四面体形成具有三维achter - ring通道的沸石样骨架，该通道交替包含Ba和相应的卤原子。压缩的derier-，vierer-和sechser-环形成了由3 4 4 2 2 8 6个笼子组成的两个不同的复合建筑单元。掺杂Eu 2+后，标题化合物显示出令人着迷的发光性能，与Ba 3 P 5 N 10 Br：Eu 2+相比。在近紫外光激发下，在可见光谱的橙色（X = Cl）和青色至琥珀色（X = I）光谱范围内观察到了来自多个发射中心的不饱和彩色发光。
更新日期：2015-09-08
中文翻译：
Ba 3 P 5 N 10 X：Eu 2+（X = Cl，I）：具有沸石状结构的卤化磷氮化物的非典型发光性质和结构关系
通过在1至5 GPa之间的压力下进行高温反应合成了同型的亚硝酸盐磷酸盐Ba 3 P 5 N 10 X（X = Cl，I）。使用单晶X射线衍射数据解析并精制了这两种化合物的晶体结构。通过Rietveld精制和FTIR光谱确认了结构确定的准确性以及产物的相纯度。使用Kubelka-Munk函数从UV-vis数据确定直接跃迁的带隙值（4.0-4.3 eV），并通过DFT计算确认。两种化合物均以Ba 3 P 5 N 10 Br结构类型（空间群Pnma（No. 62），Z= 8; Ba 3 P 5 N 10 Cl，a＝ 12.5182（5），b＝ 13.1798（5），c＝ 13.7676（6），R 1 ＝ 0.0214，wR 2 ＝ 0.0526； n ＝ 1。Ba 3 P 5 N 10 I，a = 12.6311（7）Å，b = 13.2565（8）Å，c = 13.8689（8）Å，R 1 = 0.0257 ，wR 2 = 0.0586），四面体网络类似于JOZ沸石结构类型的拓扑。晶体结构由全方位顶点共享PN 4构成四面体形成具有三维achter - ring通道的沸石样骨架，该通道交替包含Ba和相应的卤原子。压缩的derier-，vierer-和sechser-环形成了由3 4 4 2 2 8 6个笼子组成的两个不同的复合建筑单元。掺杂Eu 2+后，标题化合物显示出令人着迷的发光性能，与Ba 3 P 5 N 10 Br：Eu 2+相比。在近紫外光激发下，在可见光谱的橙色（X = Cl）和青色至琥珀色（X = I）光谱范围内观察到了来自多个发射中心的不饱和彩色发光。
京公网安备 11010802027423号