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It is interesting to remind that the V-values in ref. [26] are based on the approximation [40] that V of a tilt-distorted ABO3 perovskite can be empirically expressed as a decoupled combination of changes of the B-O bond length (thermal expansion V,oct of regular octahedra) and the tilting angle of BO6 octahedral framework (thermal expansion according to V = V,oct + . The thermal expansion is thus calculated by considering only the BO6 octahedra while the A-O bond is taken into account indirectly via x. We parenthesize that such an approach is similar to the so-called polyhedral approach, based on comparative crystal chemistry and developed by Hazen and Finger which has been shown to be useful in predicting elastic properties of a large number of solids [41, 42]. |
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according to V = V,oct + . The thermal expansion is thus calculated by considering only the BO6 octahedra while the A-O bond is taken into account indirectly via x. We parenthesize that such an approach is similar to the so-called polyhedral approach, based on comparative crystal chemistry and developed by Hazen and Finger which has been shown to be useful in predicting elastic properties of a large number of solids [41, 42].
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