Taifeng Liu; Xingfan Zhang; Jamal Abdul Nasir; Qing Hou; Liam Morgan; Jingcheng Guan; Thomas Durrant; You Lu; Thomas W. Keal; John Buckeridge; Scott M. Woodley; Stefan Goedecker; C. Richard A. Catlow; Alexey A. Sokol
Tiny imperfections can make a big difference to how materials behave. The bulk phase of an ionic structure can be represented using a ball-and-stick model to represent the ions and neighbour interatomic distances respectively. In a periodic cell, or 3D tile, a vacancy can be created by the removal of an ion, after which the relaxation of the surrounding structures typically leaves the atoms near their original bulk positions. In the chosen metal oxide structures investigated, we report that this is not always the case and, in many oxides, the nearest oxygen anions can relax further away from their bulk positions to change their coordination environment and create structural motifs that are much more stable than previously thought.
Using artificial intelligence-assisted searches and advanced DFT computer simulations, we uncovered these unexpected arrangements for a wide range of materials. The findings challenge a long-standing approach to modelling defects and could help researchers better understand and design metal oxides used in catalysts, electronics and energy technologies.
Journal of the American Chemical Society (2026), 148, 44973–44983 | https://doi.org/10.1021/jacs.6c15378