Prediction of Ternary Fluorooxoborates with Coplanar Triangle Units [BOxF3-x]x- From First-Principles

Ten new ternary fluorooxoborate structures were obtained from first-principles prediction. Coplanar aligned triangle structure units [BO2F]2- and [BOF2]- like [BO3]3- in borates were found from the computational simulation. We identified new covalent coordination patterns of the F atom connected with the B atoms which are located in the bridging site, -B--F--B-. Besides, one molecular crystal with [B4O4F4] molecular unit was attached.