Ba3B10O17Br2: a new barium borate halide with B–O layered structure

A new barium borate halide, Ba3B10O17Br2, has been obtained. A detailed structural comparison with other barium borate halides suggested that Ba3B10O17Br2 is the first barium borate halide with a B-O layered structure. First-principles theoretical studies were conducted to aid understanding of the electronic structure and optical properties.