I refined my xrd data and gof vale reached to 1.78 but how can I calculate bond length and bond angle using fullprof?
Dear Dr Suman Punia
I tried to summarize all procedure in the following steps as shown in the jpg file
1-From Step no 1 you will select PCR file you will get pic no. 2
2- from pic no. 2 you will click on output and you will get pic no.3
3-click on the box in front of the crystallographic information
4- in pic 4 click ok you will get pic no 5
5- in pic no. 5 run the program once to creat (CIF file)
6-in pic 6 you will see the CIF file has been created
7- open fullprof program and select run bond structure see pic 7
8- from this pic select blue button (run), and go to the file that you saved CIF file
9-click in CIF file and you will get pic 10
10- in this pic click on restrain output box and do run
11- you will get a pic like 11 click enter
12 - you will get bond structure parameters
Regards
Dr. Alkathy
Programs-bondstr in fullprof can does this. EXPGUI/GSAS also could calculate bond length and bond angle.
sir can you tell me write procedure...i have tried but i think i did not followed write procedure,,,
Punia this link can help you for procedure to find Programs.bondstr
http://neutrons.ornl.gov/conf/2014/magstr/docs/JRC-Introduction_to_FullProf_Suite.pdf
@Suman Punia : I am familiar with EXPGUI interface.
First, you can download GSAS & EXPGUI https://subversion.xray.aps.anl.gov/trac/EXPGUI/wiki/InstallWindows. The option 1 installation is recommended.
Secend, open the EXPGUI interface and import your cif file in the Phase menu.
Third, the program will calculate the bond length and angle after you run Results-disagl.
Gook luck, Punia.
@Suman Punia: You could find GSAS & EXPGUI that can run in other operating systems such as Mac, Linux with the link https://subversion.xray.aps.anl.gov/trac/EXPGUI.
Thanks Zhang sir,,,but can you attach a refined file...which provide me every information,, i am suffering from some difficulites to operate this software,,,if you can,,,
@Suman Punia: A cif file is enough for the calculation. The cif file can be exported after you done the refinement. You could find the detailed steps with the link http://www.aps.anl.gov/Xray_Science_Division/Powder_Diffraction_Crystallography/index.html
from full prof PCR editor choose the last button "output" and make a check to the CIF file, you will find that when you run the pcr fitting, the program will generate a .cif file.
open this file with any visualization program, like diamond 4, you can get it for free
from here
http://www.crystalimpact.com/diamond/download.htm
you can measure after you open it the bond length between any two atoms or the angle by choosing the mesure tool from tools pane
Dear Dr. Punia:
After refinment procedure, here I use the output file under another platform to visualize the structure and use he mouse to verify numeric values of bond length by simple click. In fact, I have a license of software Diamond for this. Similar to approach of the Dr. Maswadeh.
Alternatively you can try:
http://www.ccp14.ac.uk/tutorial/fullprof/bond_lengths.html
The value of bond length is variable and depending on the Ti valence, which depending on the closely of oxygen vacancy.
Despite of non specific, two papers about distinct bond lengths for niobium cations with its proper valence are attached.
kind regards
Marcos Nobre
Dear Dr. Punia:
Follow both two papers mentioned that put in evidence distinct bond length at Niobium, that also occur for Ti cations.
Kind regards
- Badges
- Science method
- Similar topics
- Methodology
- Crystallography
- X-ray Diffraction
- XRD Analysis