粉末晶体(ZrO2)x(Bi2O3)1-x(x=1.0,0.97)晶体结构分析

Crystal structure analysis of powder crystals(ZrO2)x(Bi2O3)1-x(x=1.0,0.97)

为了确定ZrO2和(ZrO2)0.97(Bi2O3)0.03的晶体结构和原子热振动各向同性温度因子B,对该粉末晶体进行X射线衍射实验,建立了晶体结构模型,进行晶体结构分析.首先,采用共沉淀法和高温固相烧结法制备了纳米氧化锆ZrO2和(ZrO2)0.97(Bi2O3)0.03粉末晶体,接着,使用X射线测试仪对两种样品进行了衍射实验(XRD),利用Rietveld精修方法的RIETAN-2000程序对所得实验结果进行了晶体结构分析,获得了晶体结构参量和原子热振动各向同性温度因子B.通过Maximum Entropy Method(MEM)解析得到了粉末晶体(ZrO2)x(Bi2O3)1-x(x=1.0,0.97)的等高电子密度分布可视化图谱.结果表明,(ZrO2)0.97(Bi2O3)0.03的晶胞体积比ZrO2的晶胞体积大,它们分别为140.6850 A3和140.5637 A3;ZrO2晶体的原子热振动各向同性温度因子B(Zr)、BO(1)、BO(2)和B(Bi)分别为0.690、0.269、0.178和0 A2,(ZrO2)0.97(Bi2O3)0.03晶体的分别为0.460、0.583、0.121和0.581 A2.确定了(ZrO2)0.97(Bi2O3)0.03的晶体结构属于单斜晶系,实现了等高电子密度分布三维(3D)和二维(2D)的可视化,进一步确定了晶体结构和原子位置.

In order to determine the crystal structure of ZrO2 and(ZrO2)0.97(Bi2O3)0.03 and the atomic thermal vibration isotropic temperature factor B,X-ray diffraction experiments were performed on these powder crystals,then the crystal structure models were established and the crystal structures were analyzed.First,Nano-zirconia ZrO2 and(ZrO2)0.97(Bi2O3)0.03 powder crystals were prepared by coprecipitation method and high temperature solid phase sintering method.Then,two samples were subjected to diffraction experiment(XRD)using X-ray tester,using Rietveld essence.The RIETAN-2000 program of the repair method was used to analyze the crystal structure of the obtained experimental results,and the crystal structure parameters and the atomic thermal vibration isotropic temperature factor B were obtained.A visualized map of the isocratic electron density distribution of the powder crystal(ZrO2)x(Bi2O3)1-x(x=1.0,0.97)was obtained by Maximum Entropy Method(MEM).The unit cell volume of(ZrO2)0.97(Bi2O3)0.03 is larger than that of ZrO2,they are 140.6850 A3 and 140.5637 A3 respectively;the atomic thermal vibration isotropic temperature factor B(Zr),BO(1)of ZrO2 crystal,BO(2)and B(Bi)of ZrO2 crystal are 0.690,0.269,0.178 and 0 A2,respectively,and those of(ZrO2)0.97(Bi2O3)0.03 crystals are 0.460,0.583,0.121 and 0.581 A2,respectively.It was confirmed that the crystal structure of(ZrO2)0.97(Bi2O3)0.03 belongs to the monoclinic system,and the three-dimensional(3D)and two-dimensional(2D)visualizations of the contour electron density distribution are realized,and the crystal structure and atomic position are further determined.