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【请教】请高手指点晶体构造问题.
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下面的晶体Zn2TiO4,它的单胞中一个锌的位置和钛的位置重合.请问在MS或者JEMS里面建模的时候如何处理? Spinel Millard R L, Peterson R C, Hunter B K American Mineralogist 80 (1995) 885-896 Study of the cubic to tetragonal transition in Mg2TiO4 and Zn2TiO4 spinels by 17O MAS NMR and Rietveld refinement of X-ray diffraction data Sample: RLM526, 555 C, Zn2TiO4 8.47056 8.47056 8.47056 90 90 90 *Fd3m .125 .125 .125 atom x y z occ Biso Zn .125 .125 .125 .38 Ti .5 .5 .5 .5 .47 Zn .5 .5 .5 .5 .47 O .2599 .2599 .2599 .72 Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure |
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