KSbB2O6 and BaSb2B4O12: novel boroantimonates with 3D anionic architectures composed of 1D chains of SbO6 octahedra and B2O5 groups.

Two new boroantimonates, namely, KSbB2O6 and BaSb2B4O12, have been successfully synthesized through high-temperature solid state reactions. Their structures feature two types of novel anionic 3D frameworks composed of 1D chains of corner-sharing SbO6 octahedra that are interconnected by B2O5 groups. The 1D chains of corner-sharing SbO6 octahedra in polar KSbB2O6 (space group Cc) are extended along the c-axis, whereas those in the centrosymmetric BaSb2B4O12 (space group C2/c) are propagated along the [101] direction. The K(+) ions are located at the 1D tunnels of the anionic frameworks along both b- and c-axis, whereas Ba(2+) ions are located at the 1D tunnels of the anionic frameworks along both the a- and c-axis. KSbB2O6 is a polar material that displays weak SHG response, whereas BaSb2B4O12 is centrosymmetric and not SHG active. Studies on their optical properties, thermal stability, and band structure calculations based on DFT methods have been also performed.