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Hydrothermal Synthesis and Crystal Structure of a Mixed-Valence Bismuthate, Na3Bi3O8
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-03-26 , DOI: 10.1021/acs.inorgchem.0c00213 Md Saiduzzaman 1 , Shuhei Akutsu 1 , Nobuhiro Kumada 1 , Takahiro Takei 1 , Sayaka Yanagida 1 , Hisanori Yamane 2 , Yoshihiro Kusano 3
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-03-26 , DOI: 10.1021/acs.inorgchem.0c00213 Md Saiduzzaman 1 , Shuhei Akutsu 1 , Nobuhiro Kumada 1 , Takahiro Takei 1 , Sayaka Yanagida 1 , Hisanori Yamane 2 , Yoshihiro Kusano 3
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Four types of bismuth oxides, Na3Bi3O8, NaBiO3, α-Bi2O3, and ε-Bi2O3, were obtained by hydrothermal reactions using NaBiO3·nH2O in NaOH solution. The crystal structure of a new phase (Na3 Bi3+)Bi25+O8 ((Na0.75Bi0.25)2BiO4) was determined by using single crystal X-ray diffraction data, and this compound was found to show a Na2MnCl4-related structure with a monoclinic system (space group, Pm) with the following lattice parameters: a = 5.990 (2) Å, b = 3.335 (2) Å, c = 10.108 (2) Å, and β = 91.08 (3)°. The final R-factors R1 and wR2 were 0.041 and 0.090 (all data), respectively. The new phase was composed of mixed valence states of Bi (Bi3+ and Bi5+, with a mean Bi valence of 4.30) with five distinct Bi sites, where two Bi5+ (Bi1 and Bi2) fully occupied the distorted octahedral sites and three Bi3+ (Bi3, Bi4, and Bi5) were statistically distributed at the split sites with Na+ (Na3, Na4, and Na5). The Na6 site is fully occupied. The distorted Bi5+O6 octahedra formed one-dimensional chains via edge-sharing along the b-axis, with the chains held by Bi3+/Na+ split sites. The structural feature except for the split distribution of Bi3+/Na+ was classified as a Na2MnCl4-type structure. DFT calculations based on a model discounting the split distribution of Bi3+/Na+ indicated that Bi 6s and O 2p orbitals form sp hybridization at the conduction band. This new mixed valence bismuth oxide exhibited photocatalytic activity for phenol degradation under visible light irradiation. In addition to Na3Bi3O8, the hydrothermal reaction using NaBiO3·nH2O in NaOH solution yielded micrometer-sized single crystals of an ilmenite-type NaBiO3 and two polymorphs of bismuth oxides with monoclinic (α-Bi2O3) and orthorhombic (ε-Bi2O3) structures, depending on the reaction temperature and NaOH concentration.
中文翻译：
Na 3 Bi 3 O 8混合价铋酸盐的水热合成及晶体结构
四种类型的铋的氧化物，钠3的Bi 3 ö 8，NABIO 3，α-Bi系2 ö 3，ε-Bi系2 ö 3，通过使用水热NABIO反应得到3 · Ñ ħ 2 ö中的NaOH溶液。利用单晶X射线衍射数据确定了新相（Na 3 Bi 3+）Bi 2 5+ O 8（（Na 0.75 Bi 0.25）2 BiO 4）的晶体结构，发现该化合物显示出Na 2具有单晶系统（空间群，Pm）的MnCl 4相关结构，具有以下晶格参数：a = 5.990（2）Å，b = 3.335（2）Å，c = 10.108（2）Å，β= 91.08（ 3）°。最终的R因子R 1和wR 2分别为0.041和0.090（所有数据）。新相由Bi的混合价态（Bi 3+和Bi 5+，平均Bi价为4.30）组成，具有五个不同的Bi位点，其中两个Bi 5+（Bi1和Bi2）完全占据了扭曲的八面体位点和三个Bi 3+（Bi3，Bi4和Bi5）在具有Na +（Na3，Na4和Na5）的分裂位点统计分布。Na6站点已满。扭曲的Bi 5+ O 6八面体通过沿b轴的边缘共享形成一维链，该链由Bi 3+ / Na +分裂位点保持。除了Bi 3+ / Na +的分裂分布以外的结构特征被分类为Na 2 MnCl 4型结构。基于对Bi 3+ / Na +的拆分分布进行折衷的模型进行DFT计算表明Bi 6s和O 2p轨道在导带形成sp杂交。这种新型的化合价氧化铋在可见光照射下表现出对苯酚降解的光催化活性。除了钠3的Bi 3 ö 8，使用NABIO水热反应3 · Ñ ħ 2 ö在NaOH溶液中，得到微米尺寸的钛铁矿型的单晶NABIO 3，并用单斜（α-Bi系铋氧化物的两种多晶型2 Ò 3）和斜方晶（ε-Bi系2 ö 3）的结构，这取决于反应温度和NaOH浓度。
更新日期：2020-03-27
中文翻译：
Na 3 Bi 3 O 8混合价铋酸盐的水热合成及晶体结构
四种类型的铋的氧化物，钠3的Bi 3 ö 8，NABIO 3，α-Bi系2 ö 3，ε-Bi系2 ö 3，通过使用水热NABIO反应得到3 · Ñ ħ 2 ö中的NaOH溶液。利用单晶X射线衍射数据确定了新相（Na 3 Bi 3+）Bi 2 5+ O 8（（Na 0.75 Bi 0.25）2 BiO 4）的晶体结构，发现该化合物显示出Na 2具有单晶系统（空间群，Pm）的MnCl 4相关结构，具有以下晶格参数：a = 5.990（2）Å，b = 3.335（2）Å，c = 10.108（2）Å，β= 91.08（ 3）°。最终的R因子R 1和wR 2分别为0.041和0.090（所有数据）。新相由Bi的混合价态（Bi 3+和Bi 5+，平均Bi价为4.30）组成，具有五个不同的Bi位点，其中两个Bi 5+（Bi1和Bi2）完全占据了扭曲的八面体位点和三个Bi 3+（Bi3，Bi4和Bi5）在具有Na +（Na3，Na4和Na5）的分裂位点统计分布。Na6站点已满。扭曲的Bi 5+ O 6八面体通过沿b轴的边缘共享形成一维链，该链由Bi 3+ / Na +分裂位点保持。除了Bi 3+ / Na +的分裂分布以外的结构特征被分类为Na 2 MnCl 4型结构。基于对Bi 3+ / Na +的拆分分布进行折衷的模型进行DFT计算表明Bi 6s和O 2p轨道在导带形成sp杂交。这种新型的化合价氧化铋在可见光照射下表现出对苯酚降解的光催化活性。除了钠3的Bi 3 ö 8，使用NABIO水热反应3 · Ñ ħ 2 ö在NaOH溶液中，得到微米尺寸的钛铁矿型的单晶NABIO 3，并用单斜（α-Bi系铋氧化物的两种多晶型2 Ò 3）和斜方晶（ε-Bi系2 ö 3）的结构，这取决于反应温度和NaOH浓度。
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