Growth and structure redetermination of a nonlinear BaAlBO3F2 crystal

A nonlinear crystal BaAIBO(3)F(2) (BABF) with desired morphologies, high quality and sizes up to 50 x 40 x 25 mm(3) had been successfully grown by the middle-seeded solution growth technique. Nonlinear coefficient measurement leads to the suspicion that the space group determined in 2002 was incomplete. We have thus reexamined the crystal structure on an automated Rigaku AFC7R four-circle diffractometer with the use of a high-quality small crystal. The crystal structure of BABF is now assigned with a new space group of P (6) over bar 2c instead of P (6) over bar reported previously. The first-principles calculations also verify that the former structure is more energetically favorable. (C) 2011 Elsevier Masson SAS. All rights reserved.