High Pressure Polymorph of NaBiO3
High Pressure Polymorph of NaBiO3
复制标题
NaBiO3 的高压多晶型物
DOI：
10.1021/acs.inorgchem.6b00947
复制
发表时间：
2016
期刊：
影响因子：
4.6
通讯作者：
and Kengo Oka
中科院分区：
文献类型：
--
作者：
Octavianti Naa;Nobuhiro Kumada;Akira Miura;Takahiro Takei;Masaki Azuma;Yoshihi-ro Kusano;and Kengo Oka
在6 GPa和600 °C条件下合成了一种新的高压多晶型NaBiO 3（以下简称β-NaBiO 3）。该新相的X射线粉末衍射图为六方晶系，晶胞参数为a = 9.968（1）nm，c = 3.2933（4）nm。用同步辐射粉末X射线衍射法对样品进行了晶体结构的优化，得到了RWP = 8.53%，RP = 5.55%，其晶体结构与Ba 2SrY 6 O 12的结构密切相关。在可见光照射下，没有观察到苯酚分解的光催化活性，尽管其母体化合物，NaBiO 3的良好性能。第一性原理密度泛函理论计算的态密度曲线证实了β-NaBiO 3的光学带隙比NaBiO 3窄。
A new high-pressure polymorph of NaBiO3(hereafter β-NaBiO3) was synthesized under the conditions of 6 GPa and 600 °C. The powder X-ray diffraction pattern of this new phase was indexed with a hexagonal cell ofa= 9.968(1) Å andc= 3.2933(4) Å. Crystal structure refinement using synchrotron powder X-ray diffraction data led toRWP= 8.53% andRP= 5.55%, and the crystal structure was closely related with that of Ba2SrY6O12. No photocatalytic activity for phenol decomposition was observed under visible-light irradiation in spite of a good performance for its mother compound, NaBiO3. The optical band-gap energy of β-NaBiO3was narrower than that of NaBiO3, which was confirmed with density of states curves simulated by first-principles density functional theory calculation.