Bond Network Topology and Antiferroelectric Order in Cuprice CuOH

Using density functional theory (DFT) and a graph theory based approach, we investigated the topology of bond network in CuOH(s) (caprice) considering only symmetry-distinct structures. In parallel, we conducted the synthesis and X-ray diffraction characterization of the compound and used the combined theoretical experimental effort to validate the lowest energy structure obtained with DFT. The ground-state structure of CuOH(s) consists of compact trilayers of CuOH connected to each other via hydrogen bonds, where the inner layer of each trilayer is composed entirely of Cu atoms. Each trilayer is a dense fabric made of two interlocked arrays of polymer [CuOH](n) chains. This structure corresponds to an antiferroelectric configuration where the dipole moments of CuOH molecules belonging to adjacent arrays are antiparallel and are arranged in the same way as the water molecules in ice-VIII. It is shown that a collective electrostatic interaction is the main driving force for the cation ordering while the local atomic configuration is maintained. These findings and the possibility of synthesizing exfoliated two-dimensional cuprice are important for some technological applications.