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

Zhonglei Wei; Wenyao Zhang; Hao Zeng; Hao Li; Zhihua Yang; Shilie Pan

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

Materials Science 2020-01-16 v1 Computational Physics

Authors: Zhonglei Wei , Wenyao Zhang , Hao Zeng , Hao Li , Zhihua Yang , Shilie Pan

Abstract

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.

Keywords

ternary fluorooxoborate first-principles prediction coplanar triangle unit borate covalent coordination molecular crystal structure prediction

Cite

@article{arxiv.2001.05131,
  title  = {Prediction of Ternary Fluorooxoborates with Coplanar Triangle Units [BOxF3-x]x- From First-Principles},
  author = {Zhonglei Wei and Wenyao Zhang and Hao Zeng and Hao Li and Zhihua Yang and Shilie Pan},
  journal= {arXiv preprint arXiv:2001.05131},
  year   = {2020}
}

Comments

26 pages, 9 figures

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