Materials Data on BrF3 by Materials Project

BrF3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of two BrF3 ribbons oriented in the (0, 0, 1) direction. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.80–2.20 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Br atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Br atoms. In the third F site, F is bonded in a single-bond geometry to one Br atom.

三氟化溴（BrF₃）结晶于正交晶系Cmc2₁空间群。其晶体结构为一维结构，包含两条沿(0, 0, 1)方向延伸的BrF₃带状结构。Br原子采取类矩形跷跷板配位构型，与四个F原子成键；Br-F键的键长分布范围为1.80~2.20 Å。体系中存在三种不等价的F原子位点：在第一种F位点中，F原子以单键配位构型与一个Br原子成键；在第二种F位点中，F原子以150°弯曲配位构型与两个等价的Br原子成键；在第三种F位点中，F原子以单键配位构型与一个Br原子成键。