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求助:BSCCO

透射电镜(TEM)

  • 有哪位高手知道BSCCO(如Bi2201,Bi2212,Bi2223)单胞的原子位置坐标啊?因为做模拟必须得有位置坐标,找了好久也没找到,谢谢!
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  • fengsix

    第1楼2006/05/07

    有没有PDF卡片号啊?

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  • 怪味陈皮

    第2楼2006/05/07

    在网上查到的,别人用过的,不能保证准确性。
    Bi-2201 Orthorhombic
    0.53826,0.53761,2.4384
    space group:66 Cccm
    Bi,0.2255,0.0,0.0671
    Ca,0.2533,0.5,0.1810,0.2
    Cu,0.25,0.0,0.25
    O,0.0,0.25,0.242
    O,0.25,0.5,0.02215
    O,0.306,0.0,0.145
    Sr,0.2533,0.5,0.1810,0.8


    Bi-2212 Orthorhombic
    0.5401,0.539nm,3.0777
    space group:66 Cccm
    Bi,0.052,0.2745,0.0524
    Ca,0.5,0.25,0.25
    Cu,0.5,0.75,0.3033
    O,0,0.25,0.385
    O,0.25,0.5,0.201
    O,0.5,0.27,0.0524
    O,0.75,0,0.201
    Sr,0,0.75,0.3597

    Bi-2223(2) Tetragonal
    0.3814 3.7
    space group:139 I4/mmm
    Bi,0.5000,0.5000,0.2200
    Ca,0.0000,0.0000,0.0500
    Cu,0.0000,0.0000,0.0900
    Cu,0.5000,0.5000,0.0000
    O,0.5000,0.0000,0.0000
    O,0.5000,0.0000,0.0870
    O,0.5000,0.5000,0.1600
    O,0.5000,0.5000,0.2720
    Sr,0.0000,0.0000,0.1440

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  • silva

    第3楼2006/05/08

    太感谢了!还想问一下,能告诉我从哪里查到的吗?
    我有pdf卡片。
    再次感谢各位高手。

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  • 怪味陈皮

    第4楼2006/05/08

    http//cimewww.epfl.ch,我原来在版上给大家推荐过,这是一个在线模拟的网站。有些用户会把数据放在用户数据库里,如果查不到材料的结构数据,可以到这里来碰碰运气。

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