Re: [sdpd] Atom sites in YAG crystal

[krassimir garbev <krassimir.garbev...@itc-wgt.fzk.de>]

*data for   ICSD #20090
Coll Code   20090
Rec  Date   1980/01/01
Chem Name   Triyttrium Pentaaluminium Oxide
Structured  Y3 Al5 O12
Sum         Al5 O12 Y3
ANX         A3B5X12
D(calc)     4.55
Title       The neutron diffraction redefinition of the coordinates of 
the atoms
             of oxygen in yttrio-aluminium garnet
Author(s)   Emiraliev, A.;Kocharov, A.G.;Bakradze, R.V.;Karimov, U.;
             Ahmetzhanov, Z.I.
Reference   Kristallografiya
             (1976), 21, 211-213
Unit Cell   12.008(5) 12.008(5) 12.008(5) 90. 90. 90.
Vol         1731.46
Z           8
Space Group I a -3 d
SG Number   230
Cryst Sys   cubic
Pearson     cI160
Wyckoff     h d c a
R Value     0.077
Red Cell    I  10.399 10.399 10.399 109.471 109.471 109.471 865.729
Trans Red   0.500 0.500 -0.500 / -0.500 0.500 0.500 / 0.500 -0.500 0.500
Atom  #   OX   SITE      x           y           z           SOF      H 
        ITF(B)
  Al   1  +3    16 a  0           0           0              1. 
0            0.21
  Al   2  +3    24 d  0.375       0           0.25           1. 
0            0.34
  Y    1  +3    24 c  0.125       0           0.25           1. 
0            0.42
  O    1  -2    96 h  -.02985(23) 0.05056(25) 0.14878(17)    1. 
0               0
*end for    ICSD #20090


Ren-Guan Duan schrieb:
> Dear friends:
> 
> I am trying to refine the structure of Yttrium Aluminum Oxide (Y3Al5O12) 
> YAG but I could not get the atom sites? Could anyone who know this please 
> friendly tell me?
> 
> Thank you.
> 
> Regards,
> 
> Ren-Guan
> 
> 
> 
> 
> 
> 
> 
> Dr. Ren-Guan DUAN
> Department of Chemical Engineering and Materials Science
> University of California, Davis
> One Shields Avenue
> Davis, CA 95616
> Lab. Phone: (530)752-6290
> Fax:  (530)752-9554
> Email: rduan...@ucdavis.edu
> 
> 
>  
> Yahoo! Groups Links
> 
> 
> 
>  
> 



 
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