Prediction of ternary fluorooxoborates with coplanar triangular units [BOxF3−x]x− from first-principles

Ten new ternary fluorooxoborate structures (B2O2F2, I-X) were obtained from first-principles prediction. Coplanar aligned triangular structural units [BO2F]2- and [BOF2]- like [BO3]3- in borates were found from computational simulation. We identified new covalent coordination patterns of the F atom connected with the B atoms which were located in the bridging site, -B-F-B-. Besides, one molecular crystal with the [B4O4F4] molecular unit was attached.