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题名: 过渡金属(V、Cd、Mo)氧化物的合成、结构和性能研究
作者: 康婧
答辩日期: 2014-05-26
导师: 周忠祥 ; 潘世烈
专业: 材料工程
授予单位: 中国科学院大学
授予地点: 北京
学位: 硕士
关键词: 过渡金属复合氧化物 ; 钒酸盐 ; 硼酸盐 ; 钼酸盐 ; 晶体结构 ; 性能测试
摘要: 本论文在钒酸盐、硼酸盐及钼酸盐体系中探索合成了五种化合物:Ba5V3O12F、Cd16B10O31、LiNa3(MoO4)2、Cd2B2O5和 α-Cd3B2O6,并对这些化合物的固相合成、晶体结构及性能表征等进行了研究。 采用高温熔液法生长出Ba5V3O12F晶体,该晶体属于六方晶系,空间群为P63/m (No. 176),其晶胞参数为:a = 10.333(5) ?,c = 7.697(7) ?,Z = 2,V = 711.7(8) ?3。Ba5V3O12F晶体结构属于类磷灰石结构,可以描述为由Ba(2)O6多面体和VO4四面体连接构成了一个沿[001]方向具有孔道的三维网络 结构,Ba(1)和F原子填充在孔道中。利用高温固相法获得其多晶纯相粉末,进行了性能表征。 采用高温熔液法生长出Cd16B10O31晶体,该晶体为立方晶系,Fd-3空间群(No. 203),晶胞参数为:a = 13.9855(16) ?,Z = 4,V = 2735.5(5) ?3。Cd16B10O31晶体结构是由两个三维网络结构相互穿插构成的。通常情况下,在合成无水硼酸盐时采用高压条件会更易在结构中获得孤立的BO4基 团,在常压条件下合成的无水硼酸盐中较难含有孤立的BO4基团。值得一提的是,在Cd16B10O31晶体结构中含有孤立的BO4基团。 采用高温熔液法生长出Cd2B2O5晶体,通过高温固相合成的方法得到Cd2B2O5和α-Cd3B2O6两种化合物的多晶纯相粉末,并对它们的晶体结构 及性能进行了对比,第一次对两种化合物的能带结构进行了理论计算。 采用高温熔液法生长出LiNa3(MoO4)2晶体,该晶体为单斜晶系,P21/c空间群(No. 14),晶胞参数为:a = 6.4127(19) ?,b = 13.9855(16) ?,c =13.9855(16) ?,β = 95.729(17)°,Z = 4,V = 798.4(4) ?3。LiNa3(MoO4)2晶体结构可描述为LiO4四面体与MoO4四面体相互连接形成层状结构,NaO5多面体之间相互连接形成链状结构,层状结 构和链状结构通过Na(2)2O8基团连接,最终形成三维网络结构。利用高温固相合成法获得了LiNa3(MoO4)2多晶纯相粉末,进行了性能表征。
英文摘要: Five compounds, Ba5V3O12F, Cd16B10O31, LiNa3(MoO4)2, Cd2B2O5 and α-Cd3B2O6, have been obtained in vanadate, borate and molybdate systems, respectively. In this thesis, the syntheses, crystal structures and properties of the above compounds were investigated. Single crystal of Ba5V3O12F was grown by high temperature solution method. Ba5V3O12F crystallizes in hexagonal space group P63/m (No. 176) with lattice constants a = 10.333(5) ?, c = 7.697(7) ?, V = 711.7(8) ?3 and Z = 2. The structure of apatite-like compound, Ba5V3O12F, can be described on the basis of a framework made of Ba(2)O6 polyhedra and VO4 tetrahedra, which form [001]-channels filled with Ba(1) atoms and F atoms. The synthesis, vibrational spectroscopy and UV-Vis-NIR diffuse reflectance spectrum of Ba5V3O12F have been studied. Single crystal of Cd16B10O31 has been successfully synthesized by high temperature solution method and its structure was determined by single-crystal X-ray diffraction method. Cd16B10O31 crystallizes in cubic space group Fd-3(No. 203) with lattice constants a = 13.9855(16) ?, Z = 4, V = 2735.5(5) ?3. The structure of Cd16B10O31 can be described as two interpenetrating networks. The application of pressure during the synthesis of anhydrous borates supports the formation of a tetrahedral oxygen coordination of boron. However it is relatively rare in anhydrous borates which are synthesized under the condition of atmospheric pressure. It is worth mentioning that the BO4 tetrahedra are isolated in the structure of Cd16B10O31. Single crystal of Cd2B2O5 has been obtained by high temperature solution method. Polycrystalline powder samples of Cd2B2O5 and α-Cd3B2O6 were obtained by high temperature solid state method. Their crystal structures and properties were compared to each other. Band structures of the two compounds have carried out on the theoretical calculation for the first time. Single crystal of LiNa3(MoO4)2 has been successfully synthesized by high temperature solution method. The compound crystallizes in the monoclinic space group P21/c with unit-cell parameters a = 6.4127(19) ?, b = 13.9855(16) ?, c = 13.9855(16) ?, β = 95.729(17)°, V = 798.4(4) ?3, Z = 4. The whole structure of LiNa3(MoO4)2 is dominated by one-dimensional chains and two-dimensional layers, which are formed by the NaO5 polyhedra and MoO4 tetrahedra. Polycrystalline powder of LiNa3(MoO4)2 was obtained by high temperature solid state method.
内容类型: 学位论文
URI标识: http://ir.xjipc.cas.cn/handle/365002/3407
Appears in Collections:材料物理与化学研究室_学位论文

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作者单位: 中国科学院新疆理化技术研究所

Recommended Citation:
康婧. 过渡金属(V、Cd、Mo)氧化物的合成、结构和性能研究[D]. 北京. 中国科学院大学. 2014.
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