Yashima Masatomo, Tsunekawa Shin
Department of Materials Science and Engineering, Interdisciplinary Graduate School of Science and Engineering, Tokyo Institute of Technology, Yokohama, Kanagawa 226-8502, Japan.
Acta Crystallogr B. 2006 Feb;62(Pt 1):161-4. doi: 10.1107/S0108768105030570. Epub 2006 Jan 17.
The crystal structure of zirconium oxide nanoparticles was refined by the Rietveld analysis of synchrotron X-ray powder diffraction data measured at 298 K. In the nanoparticles, two phases of tetragonal ZrO(2 - delta) (average particle size: 11 +/- 2 nm) and monoclinic ZrO2 (average particle size: 24 +/- 4 nm) existed, where the weight fractions were estimated to be 84.9 and 15.1 wt%, respectively. The structural refinement suggests that the tetragonal ZrO(2 - delta) has an oxygen deficiency [delta = 0.031 (7)] and that the monoclinic ZrO(2 - delta) has less oxygen deficiency (delta approximately 0), where delta is the vacancy concentration. The monoclinic ZrO2 has a larger unit-cell volume. The maximum-entropy method analysis indicated covalent bonding between Zr and O atoms.
通过对在298 K下测量的同步加速器X射线粉末衍射数据进行Rietveld分析，对氧化锆纳米颗粒的晶体结构进行了精修。在纳米颗粒中，存在四方相ZrO(2 - δ)（平均粒径：11 ± 2 nm）和单斜相ZrO2（平均粒径：24 ± 4 nm）两个相，其重量分数估计分别为84.9 wt%和15.1 wt%。结构精修表明，四方相ZrO(2 - δ)存在氧缺陷[δ = 0.031 (7)]，而单斜相ZrO(2 - δ)的氧缺陷较少（δ约为0），其中δ为空位浓度。单斜相ZrO2具有更大的晶胞体积。最大熵方法分析表明Zr和O原子之间存在共价键。
