TY - DATA T1 - Distortions in Octahedrally Coordinated d0 Transition Metal Oxides:  A Continuous Symmetry Measures Approach PY - 2006/07/11 AU - Kang Min Ok AU - P. Shiv Halasyamani AU - David Casanova AU - Miquel Llunell AU - Pere Alemany AU - Santiago Alvarez UR - https://acs.figshare.com/articles/dataset/Distortions_in_Octahedrally_Coordinated_d_sup_0_sup_Transition_Metal_Oxides_A_Continuous_Symmetry_Measures_Approach/3071329 DO - 10.1021/cm0604817.s001 L4 - https://ndownloader.figshare.com/files/4777108 KW - 0 transition metals KW - 0 transition metal oxide octahedra KW - symmetry measures approach KW - distortion KW - cation KW - Continuous Symmetry Measures ApproachMore N2 - 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. ER -