(Bi2O3)1-x(Sc2O3)x(x=0.01,0.03,0.05)粉末晶体的制备与晶体结构分析

采用固相烧结法制备(Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05)粉末晶体，在室温下对几种样品分别进行了X射线衍射实验，并用RIETAN-2000程序中的Rietveld解析法以及VEND、PRIMA和VICS程序分别研究了几种样品的晶体结构、等高电子密度（2D和3D）、原子配位数及原子热振动各向同性因子B等. 结果表明，(Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05)的晶胞体积（分别为329.3399Å3、329.5016 Å3、329.3400 Å3、330.3658 Å3）比Bi2O3的晶胞体积（330.3658 Å3）小；(Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05)晶体的原子热振动各向同性温度因子B(Sc1)、B(Sc2)、B(Bi1)、B(Bi2)、B(O1)、B(O2)、B(O3)的大小分别为0.42883 Å2、0.54412 Å2、0.609364 Å2、0.502542 Å2、0.4034 Å2、0.61406 Å2、0.74259 Å2；0.43052 Å2、0.52778 Å2、0.51647 Å2、0.382431 Å2、0.320327 Å2、0.516762 Å2、0.76875 Å2和0.42347 Å2、0.61022 Å2、0.514476 Å2、0.302724 Å2、0.34725 Å2、0.56175 Å2、0.72125 Å2. 确定了(Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05)粉末晶体属于单斜晶系，实现了二维和三维等高电子密度分布的可视化，进一步确定了晶体结构和原子位置.

Preparation and Crystal Structure Analysis of (Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05) Powder Crystal

The (Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05) powder crystals were prepared by solid-phase sintering. X-ray diffraction experiments were performed on several samples at room temperature, and was used. The Rietveld analytical method in the RIETAN-2000 program and the VEND, PRIMA and VICS programs were used to study the crystal structures, iso-high electron densities (2D and 3D), atomic coordination numbers and atomic thermal vibration isotropy factors B of these samples. The results show that the unit cell volumes (≈329.3399Å3, 329.5016Å3, 329.3400Å3) of (Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05) are smaller than that (≈330.3658Å3) of Bi2O3. Atomic thermal vibration isotropic temperature factors B(Sc1), B(Sc2), B(Bi1), B(Bi2), B(O1), B(O2) and B(O3) in (Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05) crystals are respectively 0.42883Å2, 0.54412Å2, 0.609364Å2, 0.502542Å2, 0.4034Å2, 0.61406Å2 and 0.74259Å2 for x=0.01; 0.43052Å2, 0.52778Å2, 0.51647Å2, 0.382431Å2, 0.320327Å2, 0.516762Å2 and 0.76875Å2 for x=0.03; and 0.42347Å2, 61022Å2, 0.514476Å2, 0.302724Å2, 0.34725Å2, 0.56175Å2 and 0.72125Å2 for x=0.05. It is determined that the (Bi2O3)1-x(Sc2O3)x(x=0.01, 0.03, 0.05) powder crystal belongs to the monoclinic system, and the visualization of two-dimensional and three-dimensional high electron density distributions is realized，The crystal structure and atomic positions were further determined.