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[sdpd] Atom distance restrain in Fullprof
- To: sdpd...@yahoogroups.com
- Subject: [sdpd] Atom distance restrain in Fullprof
- From: "xqliu77" <xqliu77...@yahoo.com.cn>
- Date: Tue, 16 Apr 2013 11:46:09 -0000
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<p>Hi everyone,<br>
Recent I used Fullprof to refine the structure of Sr1-xBaxNb2O6 for XRD, some refined bond lengths were too short, and so I applied the atomic distance restrain during the process. Unfortunately, it seemed the result was still not good, and the lengths were out of the range I set. So I was wonder if my setting is not correct? The following is the part of pcr file:<br>
!----------------------------------------------------------<br>
! Data for PHASE number: 1 ==> Current R_Bragg for Pattern# 1: 7.04<br>
!----------------------------------------------------------<br>
data_BariumStrontiumNiobiumOxide<br>
!<br>
!Nat Dis Ang Jbt Isy Str Furth ATZ Nvk More<br>
10 6 0 0 0 0 0 1994.0530 0 0<br>
P 4 b m <--Space group symbol<br>
!Atom Typ X Y Z Biso Occ In Fin N_t Spc /Codes<br>
Nb1 Nb 0.00000 0.50000 -0.05003 3.12326 0.25000 0 0 0 1 <br>
0.00 0.00 321.00 151.00 0.00<br>
Nb2 Nb 0.07356 0.21039 -0.06017 2.65715 1.00000 0 0 0 2 <br>
351.00 361.00 371.00 161.00 0.00<br>
Sr1 Sr 0.00000 0.00000 0.50000 1.31575 0.15625 0 0 0 3 <br>
0.00 0.00 0.00 171.00 0.00<br>
Ba1 Ba 0.17200 0.67200 0.43526 3.64742 0.46875 0 0 0 4 <br>
181.00 181.00 191.00 201.00 0.00<br>
O1 O 0.34773 0.00428 -0.13029 1.65694 1.00000 0 0 0 5 <br>
241.00 251.00 261.00 441.00 0.00<br>
O2 O 0.14451 0.06539 -0.13911 4.35436 1.00000 0 0 0 6 <br>
271.00 281.00 291.00 451.00 0.00<br>
O3 O 0.28100 0.78100 -0.11484 2.81879 0.50000 0 0 0 7 <br>
301.00 301.00 311.00 461.00 0.00<br>
O4 O 0.98157 0.48157 0.42672 1.51228 0.25000 0 0 0 8 <br>
331.00 331.00 341.00 471.00 0.00<br>
O5 O 0.29375 0.38939 0.31697 1.81572 0.50000 0 0 0 9 <br>
381.00 391.00 401.00 481.00 0.00<br>
O6 O 0.29806 0.43849 0.35478 -2.67637 0.50000 0 0 0 10 <br>
411.00 421.00 431.00 491.00 0.00<br>
<br>
! Soft distance constraints:<br>
Nb1 O4 1 -1.00000 0.00000 0.00000 2.06000 0.20000<br>
Nb1 O4 1 -1.00000 0.00000 -1.00000 2.06000 0.20000<br>
Nb2 O5 8 0.00000 0.00000 -1.00000 2.06000 0.20000<br>
Nb2 O5 8 0.00000 0.00000 0.00000 2.06000 0.20000<br>
Nb2 O6 8 0.00000 0.00000 -1.00000 2.06000 0.20000<br>
Nb2 O6 8 0.00000 0.00000 0.00000 2.06000 0.20000<br>
<br>
Thank you for your reply.<br>
<br>
Best wishes,<br>
Liu<br>
<br>
</p>
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