02.12.2015 11:20, Dr. K. C. Bhamu wrote:
The Sc atom should be bonded only with O but when I see by repetition of unit cell in X and Y-direction I saw that Sc atom is also bonded by surrounding Sc. So it make me in doubt that whether the structure is fine or there is any mistake in strut file.
When you start working with unknown compound you are to find structural parameters, and, among others, there should be information on environment of all atoms and distances to neighbors. You should compare this with the output of program nn.
The environments should be the same, the distances should be rather close. Best wishes Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 432045(office), 722529(Fax) E-mail: [email protected], [email protected] (office) [email protected] (home) Skype: lyuka17 (home), lyuka18 (office) http://ftiudm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------ _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
