Abstract
Based on the virtual crystal approximation (or Vegard's law), the bond lengths of Ti1−xSnxO2 were deduced from those of TiO2 and SnO2, to allow the oxygen position and octahedral distortion to be determined as a function of x. The oxygen positional parameter (u) increased linearly when the Sn4+ cation (which has a larger ionic radius) was substituted for the Ti4+ cation, whereas the octahedral distortion exhibited a nonlinear decay with increasing x in Ti1−xSnxO2. At the same time, the bond‐valence parameter, which relates bond valence to bond length, so that the central atom in the octahedron can retain a constant valence of +4.0, exhibited a correlation with u for Ti1−xSnxO2. The present results indicate that the different phonon/physical properties of TiO2 and SnO2 and/or their dependence on x in Ti1−xSnxO2 can be associated with different octahedral distortions.
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