含共面三角单元[ BOxF3-x ]x的三元氟氧硼酸盐的第一性原理预测
Prediction of Ternary Fluorooxoborates with Coplanar Triangle Units [BOxF3-x]x- From First-Principles
摘要：
通过第一性原理预测得到了10个新的三元氟氧硼酸盐结构。通过计算模拟发现了硼酸盐中共面排列的三角形结构单元[BO 2F]2-和[BOF 2]- like [BO 3]3-。我们确定了新的共价配位模式的F原子连接的B原子，位于桥位，-B-F-B-。此外，还附着了一个具有[B_4O_4F_4]分子单元的分子晶体。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
