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Help reading this table.

  1. Jun 15, 2012 #1
    Hello, I have a table here which describes the structure of a certain compound, but I'm unsure how exactly to read it.

    Unit Cell 5.940(3) 5.940(3) 5.940(3) 90.0 90.0 90.0
    Vol 209.58
    Z 4
    Space Group P a -3
    SG Number 205
    Cryst Sys cubic
    Pearson cP12
    Wyckoff c a
    Red Cell P 5.94 5.94 5.94 90 90 90 209.585
    Atom # OX SITE x y z SOF H
    As 1 -1 8 c 0.383 0.383 0.383 .5 0
    Se 1 -1 8 c 0.383 0.383 0.383 .5 0
    Ir 1 +2 4 a 0 0 0 1. 0

    I am unsure what the columns SOF and H might mean. I want to model this crystal in a program, but as you can see the As and Se atom are located in the same position, so my guess is that they somehow alternate with eachother, but I'm exactly sure how to put the data in the program. I'm using VESTA if anyone's familiar with it.

    Any help would be appreciated. Thanks.
  2. jcsd
  3. Jun 16, 2012 #2
    My best guess is SOF = site occupancy fraction. So, half of those sites are Se, and half are As. It may be disordered, so the Se and As are randomly distributed in the crystal.
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