Materials Data on AuBrF6 by Materials Project

AuBrF6 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two AuBrF6 ribbons oriented in the (0, 1, 0) direction. Au1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.94 Å) and two longer (2.02 Å) Au–F bond length. Br5+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Br–F bond distances ranging from 1.79–2.16 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Au1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Au1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Au1+ and one Br5+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Au1+ and one Br5+ atom.六氟合溴金（AuBrF6）以单斜晶系P2₁空间群结晶。该结构为一维结构，包含两条沿(0,1,0)方向延伸的AuBrF6链带。+1价金离子（Au¹⁺）以矩形跷跷板型配位构型与四个-1价氟离子（F¹⁻）配位，其中Au-F键长分为两组，两条较短键长为1.94 Å，两条较长键长为2.02 Å。+5价溴离子（Br⁵⁺）同样以矩形跷跷板型配位构型与四个F¹⁻配位，Br-F键距分布范围为1.79~2.16 Å。体系中存在六个不等价的F¹⁻位点：在第一个F¹⁻位点中，F¹⁻仅以单键配位构型与一个Br⁵⁺结合；第二个F¹⁻位点同理，仅与一个Br⁵⁺形成单键；第三个F¹⁻位点仅与一个Au¹⁺形成单键；第四个F¹⁻位点仅与一个Au¹⁺形成单键；第五个F¹⁻位点以畸变的120°弯曲配位构型与一个Au¹⁺和一个Br⁵⁺同时配位；第六个F¹⁻位点以120°弯曲配位构型与一个Au¹⁺和一个Br⁵⁺同时配位。