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

Abstract

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.