Distortions in Octahedrally Coordinated d⁰ Transition Metal Oxides:  A Continuous Symmetry Measures Approach

More than 750 d0 transition metal oxide octahedra have been examined in order to better understand the out-of-center distortion occurring with these cations. A continuous symmetry measures approach was used to quantify the magnitude and direction of the distortion. Using this approach we were able to divide the d0 transition metals into three categories: strong (Mo6+ and V5+), moderate (W6+, Ti4+, Nb5+, and Ta5+), and weak (Zr4+ and Hf4+) distorters. We also examined and discussed the directional preference of the distortion for each cation.

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