Anataselike Grain Boundary Structure in Rutile Titanium Dioxide

The formation of nanoscale phases at grain boundaries in polycrystalline materials has attracted much attention, since it offers a route toward targeted and controlled design interface properties. However, understanding structure–property relationships these complex interfacial defects is hampered by the great challenge accurately determining their atomic structure. Here, we combine advanced electron microscopy together with ab initio random structure searching to determine an experimentally fabricated Σ13 (221) [11̅0] boundary rutile TiO2. Through careful analysis complementary energy-loss spectroscopy identify existence unique phase striking similarities bulk anatase crystal Our results show path embed into TiO2 showcase how even internal interfaces can be determined using combined theoretical experimental approach.