BaBOF3: a new aurivillius-like borate containing two types of F atoms

Herein, a new fluorine-containing borate, BaBOF3, has been synthesized by a boric acid flux method. It possesses two types of F atoms, which are involved in the pseudo-Aurivillius type [Ba2F2]2+ layers and the unique infinite [BOF2]- chains. The first-principles calculations on the title compound were performed to elucidate the structure-property relationship.