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.

中文翻译：

---

从第一性原理预测具有共平面三角形单元[BOxF3-x] x-的三氟氟硼酸盐。

从第一性原理预测中获得了十个新的三氟氧硼酸三元结构（B2O2F2，IX）。通过计算仿真发现硼酸盐中共面排列的三角形结构单元[BO2F] 2-和[BOF2]-类似[BO3] 3-。我们确定了位于桥接位点-BFB-中的与B原子连接的F原子的新共价配位模式。另外，附着了具有[B4O4F4]分子单元的分子晶体。