Simple calculations of bond lengths and bond Angles in certain oxides, fluorides or oxide fluorides of Sb3+, Te4+ and Pb2+

Exploration of the NH4VO3/Na2TeO3/2,4,6-triaminopyrimidine/H2O system yielded the formation of two new phases, [C4H8N5][VO3] and [C4H8N5]2[V2Te2O10]. Phase selection in this system is largely dictated by the tellurium concentration during reaction. Differences in the [V2Te2O10]n2n− layer topologies in [C4H8N5]2[V2Te2O10] and two related phases, [C6H16N2][V2Te2O10] and [C5H14N2][V2Te2O10] were probed using noncovalent interaction energy ratios. These ratios allow for one to directly visualize and quantify differences in intermolecular interaction strengths between compounds. The presence or absence of π - π stacking interactions between organic ammonium cations in [C4H8N5]2[V2Te2O10] and two related phases, [C6H16N2][V2Te2O10] and [C5H14N2][V2Te2O10] is the source of layer connectivity differences. These π - π interactions between 2,4,6-triaminopyrimidinium cations in [C4H8N5]2[V2Te2O10] dictate their orientations between [V2Te2O10]n2n− layers, and direct the locations of hydrogen-bonding interactions. Effects associated with reactant concentrations, charge density matching and intermolecular interactions were probed using composition space analyses, Iterative Hirshfeld partial atomic charge, molecular surface area calculations and noncovalent interaction index calculations, respectively.