Structural Evolution in Hollandite Solid Solutions Across the A‐Site Compositional Range from Ba 1.33 Ga 2.66 Ti 5.34 O 16 to Cs 1.33 Ga 1.33 Ti 6.67 O 16

Hollandite solid solutions along the A‐site compositional range from the pure barium end‐member Ba 1.33 Ga 2.66 Ti 5.34 O 16 to the pure cesium end‐member Cs 1.33 Ga 1.33 Ti 6.67 O 16 have been synthesized using a solid‐state reaction technique. The crystal structure of the hollandite across the entire compositional range remained in the I 4 /m space group. Structural evolution was resolved by neutron diffraction, total scattering data, and density functional theory calculations. A trend of decreasing thermodynamic stability with smaller tunnel cations was attributed to increased structural di... Mehr ...