QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: rose on January 29, 2014, 12:26

Title: Lithium niobate LiNbO3
Post by: rose on January 29, 2014, 12:26

Hi everyone,
i can not find the structure of Lithium niobate in the database of ATK. I would wonder if anyone known the exact places of atoms in the primitive unit cell.....
thanks

Title: Re: Lithium niobate LiNbO3
Post by: Anders Blom on January 29, 2014, 23:34

You can search http://www.crystallography.net for it and get a CIF file which can be imported into ATK. Or if you have a journal reference with the space group etc, you can build it in the Crystal Builder in VNL - like in the picture below (which uses a structure from http://dx.doi.org/10.1107/S0108768193012820 - that is a high-temperature phase though, so it may not be exactly what you need).