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High-Pressure Polymorph of NaBiO3
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2016-05-31 00:00:00 , DOI: 10.1021/acs.inorgchem.6b00947
Octavianti Naa 1 , Nobuhiro Kumada 1 , Akira Miura 2 , Takahiro Takei 1 , Masaki Azuma 3 , Yoshihiro Kusano 4 , Kengo Oka 5
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2016-05-31 00:00:00 , DOI: 10.1021/acs.inorgchem.6b00947
Octavianti Naa 1 , Nobuhiro Kumada 1 , Akira Miura 2 , Takahiro Takei 1 , Masaki Azuma 3 , Yoshihiro Kusano 4 , Kengo Oka 5
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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 of a = 9.968(1) Å and c = 3.2933(4) Å. Crystal structure refinement using synchrotron powder X-ray diffraction data led to RWP = 8.53% and RP = 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-NaBiO3 was narrower than that of NaBiO3, which was confirmed with density of states curves simulated by first-principles density functional theory calculation.
中文翻译：
NaBiO 3的高压多晶型物
NABIO的新的高压多晶型3（以下称β-NABIO 3）中的溶液为6GPa和600℃的条件下合成。用a = 9.968（1）Å和c = 3.2933（4）Å的六边形单元对这一新相的粉末X射线衍射图进行索引。利用同步加速器粉末X射线衍射数据细化晶体结构，得出R WP = 8.53％，R P = 5.55％，并且晶体结构与Ba 2 SrY 6 O 12的晶体结构密切相关。。尽管其母体化合物NaBiO 3具有良好的性能，但在可见光照射下未观察到苯酚的光催化活性。β-NABIO的光学带隙能量3比NABIO窄3，将其与由第一原理密度泛函理论计算模拟状态曲线的密度证实。
更新日期：2016-05-31
中文翻译：
NaBiO 3的高压多晶型物
NABIO的新的高压多晶型3（以下称β-NABIO 3）中的溶液为6GPa和600℃的条件下合成。用a = 9.968（1）Å和c = 3.2933（4）Å的六边形单元对这一新相的粉末X射线衍射图进行索引。利用同步加速器粉末X射线衍射数据细化晶体结构，得出R WP = 8.53％，R P = 5.55％，并且晶体结构与Ba 2 SrY 6 O 12的晶体结构密切相关。。尽管其母体化合物NaBiO 3具有良好的性能，但在可见光照射下未观察到苯酚的光催化活性。β-NABIO的光学带隙能量3比NABIO窄3，将其与由第一原理密度泛函理论计算模拟状态曲线的密度证实。
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