Please could you help me. I have synthesized the samples of CdTiO3, we have obtained three structure (R-3,Pbnm,Pbn21 space group). I want to use some software such as diamond…, to describe its structures , but these programs demand in the beginning the atom coordinates (x,y,z), how do we determine these coordinates .
N.B
These space groups (R-3 , pbnm, pbn21) are obtained from ASTM file ((JCPDS) after DRX;
R-3 JCPDS card N°00-029-0277
Pbnm JCPDS card N° 01-078-1014
Pbn21 JCPDS card N°01-078-1015
Thank you
There are separate databases for the structure information. The largest is ICSD (https://icsd.fiz-karlsruhe.de), but you can also try to look at the freely available crystallography.net or www.geo.arizona.edu/AMS/amcsd.php. Another option is to upgrade your powder diffraction database to PDF-4, which includes the structure data from ICSD.
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