Question about refinement of a perovskite structure

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goushengzi567
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Joined: 26 Nov 2015, 00:04

Question about refinement of a perovskite structure

Post by goushengzi567 » 29 Nov 2015, 06:37

Hello everyone, I'm a beginner in crystal structure refinement but I'm very interested in it. Recently I'm confusing about how to refine a structure that has atoms randomly occupy A positions in ABO3 perovskite structure. For example, the sample is (Ca0.61Nd0.26)TiO3 which adopts GdFeO3 structure. Since 0.61+0.26 < 1, the Gd sites are only partially occupied. In this case, how can one conduct a Reitveld refinement to describe this structure and the atom positions? The paper that contains this example is in attachment. The author used occupation probability to refine but I don't quite understand. Could anyone give an explanation about this case? Thank you very much!
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