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

Abstract

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.