采用XRD及Rietveld粉末衍射峰形拟合方法对氧化锆的晶体结构及其相变进行了研究 .当掺杂CeO2 和Y2 O3后 ,氧化锆的晶体结构发生了由单斜向四方的转变 .四方氧化锆的空间群为P42 /nmc ,Z =2 ,对于CeO2 ,Y2 O3稳定的ZrO2 其晶格常数分别为a =0 .3 62 6( 5 )nm ,c =0 .5 2 2 6( 3 )nm及a =0 .3 60 2 ( 8)nm ,c =0 .5 179( 1)nm ,单胞中阳离子Zr4+ ,M (M =Ce4+ ,Y3+ )和阴离子O2 - 分别占据空间群的 2b和 4d晶位 ,还从晶体学角度讨论了立方、四方、单斜 3种不同结构的氧化锆之间的相互转换关系 . The crystal structure and phase transformation of zirconia were studied by XRD and Rietveld powder diffraction peak shape fitting method. The crystal structure of zirconia changed from monoclinic to tetragonal when doped with CeO2 and Y2O3 The space group of zirconia is P42 / nmc, Z = 2, and the lattice constants of ZrO2 for YO2O3 are Ce = 0.3262 6 (5) nm, Ce = 0.52526 (m = Ce4 +, Y3 +) and anion O2 - in the unit cell occupy 2b of the space group, respectively And 4d crystal sites. The relationship between cubic zirconia and cubic zirconia in cubic, tetragonal and monoclinic structures was also discussed from the perspective of crystallography.