Re: [sdpd] Atomic Position

["marco.sommariva...@mater.unimib.it" <marco.sommariva...@mater.unimib.it>]

Dear Reshmi,
I found these two references, I hope they'll help you.
Good job and luck,
marco


Marco Sommariva
Materials Science Department
Via R. Cozzi 53, 20125 Milano, Italy
marco.sommariva...@mater.unimib.it
tel.: +39.02.64.48.51.41(2)
fax: +39.02.64.48.54.00


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 COL  ICSD Collection Code 54150
 DATE Recorded Nov 30, 1999
 NAME Barium strontium titanate (0.67/0.33/1)
 FORM (Ba0.67 Sr0.33) (Ti O3)
      = Ba.67 O3 Sr.33 Ti
 TITL Crystal and electronic structures of (Ba, Sr) Ti O3
 REF  Materials Letters
      MLETD 37 (1998) 285-289
 AUT  Liu R S, ChengÿYÿC, ChenÿJÿM, LiuÿRÿG,
WangÿJÿL, TsaiÿJÿC, HsuÿMÿY
 CELL a=3.972(1) b=3.972(1) c=3.970(1) à=90.0
á=90.0 ç=90.0
      V=62.7 Z=1
 SGR  P 4 m m       (99) - tetragonal
 CLAS 4mm   (Hermann-Mauguin) - C4v (Schoenflies)
 PRS  tP5
 ANX  ABX3
 PARM Atom__No OxStat  Wyck -----X----- -----Y-----
-----Z-----  -SOF-
      Ba     1  2.000    1a  0.          0.          0.     
      0.67
      Sr     1  2.000    1a  0.          0.          0.     
      0.33
      Ti     1  4.000    1b  1/2         1/2         1/2
      O      1 -2.000    1b  1/2         1/2         0.
      O      2 -2.000    2c  0.          1/2        
0.463(5)
 WYCK c b2 a
 ITF  Ba  1   U=0.0197(4)
 ITF  Sr  1   U=0.0197(4)
 ITF  Ti  1   U=0.0185(6)
 ITF  O   1   U=0.034(3)
 ITF  O   2   U=0.129(4)
 REM  XDP (X-ray diffraction from a powder)
 REM  RVP
 RVAL 0.080

-----------------------------------------------------------------------------------------------------------------------

 COL  ICSD Collection Code 88532
 DATE Recorded Dec 20, 1999
 NAME Barium strontium titanium oxide (0.26/0.74/1/3)
 FORM (Ba0.256 Sr0.744) Ti O3
      = Ba.256 O3 Sr.744 Ti
 TITL Structural investigations on the (Ba, Sr) (Zr, Ti) O3
system
 REF  Journal of Physics D, Applied Physics
      JPAPB 32 (1999) 1049-1057
 AUT  Joseph J, VimalaÿTÿM, RajuÿJ, MurthyÿVÿRÿK
 CELL a=3.925(0) b=3.925(0) c=3.925(0) à=90.0
á=90.0 ç=90.0
      V=60.5 Z=1
 SGR  P m -3 m      (221) - cubic
 CLAS m-3m  (Hermann-Mauguin) - Oh  (Schoenflies)
 PRS  cP5
 ANX  ABX3
 PARM Atom__No OxStat  Wyck -----X----- -----Y-----
-----Z-----  -SOF-
      Ba     1  2.000    1a  0.          0.          0.     
      
      0.2560(48)
      Sr     1  2.000    1a  0.          0.          0.     
      
      0.7440(48)
      Ti     1  4.000    1b  1/2         1/2         1/2
      O      1 -2.000    3c  1/2         1/2         0.
 WYCK c b a
 ITF  Ba  1   B=0.24(4)
 ITF  Sr  1   B=0.24(4)
 ITF  Ti  1   B=0.40(9)
 ITF  O   1   B=0.52(15)
 REM  XDP (X-ray diffraction from a powder)
 REM  RVP
 RVAL 0.022



----- Original Message Follows -----
From: reshmi <resh_mir...@yahoo.com>
To: SDPD <sdpd...@yahoogroups.com>
Subject: [sdpd] Atomic Position
Date: Mon, 3 Apr 2006 06:35:06 -0700 (PDT)

> Dear All
> Can anyone help me find the atomic positions of Ba,
> Sr, Ti and O2 in Barium strontium titanate (BxSr1-xTi
> O3)
> regards
> reshmi
> 
> Reshmi.R
> Research Scholar
> Department of Physics
> Optoelectronics device Laboratory
> Cochin University of Science and Technology
> Kochi 22
> India
> 
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