Implications of coordination chemistry to cationic interactions in honeycomb layered nickel tellurates

Honeycomb layered tellurates represent a burgeoning class of multi-functional materials with fascinating crystal-structural versatility and rich composition space. Despite their multifold capabilities, compositional diversity remains underexplored due to complexities in experimental design syntheses. Thus, bid expand this frontier derive relevant insights into allowed metastable compositions, we employ density functional theory ($\rm DFT$) approach predict $in$ $silico$ the crystal structures new honeycomb embodied by composition, $A\rm_2 Ni_2TeO_6$ ($A$ = alkali, hydrogen or coinage-metal cations). Here, alkali-metal atoms vastly larger radii than $\rm K$ Rb$ Cs$) are found engender prismatic coordination oxygen from slabs whilst Ag$, Au$ Cu$) display propensity for linear coordination. Further, H_2 is also render wherein atom preferentially establishes stronger one form hydroxyl groups. All $A$ cations studied compositions lattice. Conclusions on possibility monolayer-bilayer phase transition coinage metal can be drawn considering implications conformal symmetry cation lattice metallophilicity. This work not only propounds tellurate but provides novel insight rational multifunctional applications ranging energy storage, catalysis optics analogue condensed matter systems gravity.