Structural and electronic characteristic dataset of the water on basal surface the cis- and trans-vacant variety of a montmorillonite

The data given in the paper refer to the research study “Structure of bound water layer on montmorillonite surface: the role of trans- and cis-vacant sites”. They were obtained using CASTEP based on the density functional theory (DFT) applying a basis set of plane waves and PBE exchange-correlation functional. Van der Waals interactions were considered by the semi-empirical Grimm correction D2. The data include the optimized geometry and electronic properties of the balanced state of the non-hydrated cis- and trans-vacant variety of a Na-montmorillonite (MMT) and its state after the adsorption of water molecules. The data on hydration shells formed by the Na+ cation on the basal surface of MMT are also presented. Data files of the optimized crystal structures and electronic properties can be read by the public text editors.