Intra- and Interchain Interactions in (CuAu)CN, (AgAu)CN, and (CuAgAu)CN and Their Effect on One-, Two-, and Three-Dimensional Order.

Mixed-metal cyanides (CuAu)CN, (AgAu)CN, and (CuAgAu)CN adopt an AuCN-type structure in which metal-cyanide chains pack on a hexagonal lattice with metal atoms arranged in sheets. The interactions between and within the metal-cyanide chains are investigated using density functional theory (DFT) calculations, C solid-state NMR (SSNMR), and X-ray pair distribution function (PDF) measurements. Long-range metal and cyanide order is found within the chains: (-Cu-NC-Au-CN-), (-Ag-NC-Au-CN-), and (-Cu-NC-Ag-NC-Au-CN-).