Materials Data on AsXe2F9 by Materials Project

Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve AsF6 clusters and twelve Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In four of the Xe2F3 clusters, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two equivalent Xe atoms. In eight of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.21 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a bent 150 degrees geometry to two Xe atoms.

Xe₂F₃AsF₆ 具有类α-铱钒晶体结构，结晶于单斜晶系C2/c空间群。该结构为零维结构，由12个AsF₆团簇与12个Xe₂F₃团簇构成。在每个AsF₆团簇中，As原子以八面体配位几何与6个F原子成键，存在1条较短的As-F键（键长1.77 Å）与5条较长的As-F键（键长1.78 Å）。该团簇包含5种不等价的F原子位点：第1至第5类F位点中，F原子均仅以单键配位几何与1个As原子结合。
针对4个Xe₂F₃团簇而言，Xe原子以直线型配位几何与2个F原子成键，存在1条较短的Xe-F键（键长2.00 Å）与1条较长的Xe-F键（键长2.22 Å）。该类团簇包含2种不等价的F原子位点：第1类F位点中，F原子仅以单键配位几何与1个Xe原子结合；第2类F位点中，F原子以150°弯曲配位几何与2个等价的Xe原子结合。
针对剩余8个Xe₂F₃团簇而言，其内部存在2种不等价的Xe原子位点。第1类Xe位点以直线型配位几何与2个F原子成键，存在1条较短的Xe-F键（键长2.00 Å）与1条较长的Xe-F键（键长2.21 Å）；第2类Xe位点同样以直线型配位几何与2个F原子成键，存在1条较短的Xe-F键（键长2.00 Å）与1条较长的Xe-F键（键长2.22 Å）。该类团簇包含3种不等价的F原子位点：第1、第2类F位点中，F原子均仅以单键配位几何与1个Xe原子结合；第3类F位点中，F原子以150°弯曲配位几何与2个Xe原子结合。