Materials Data on AsH5COF6 by Materials Project

Abstract

CAsH5OF6 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two CAsH5OF6 ribbons oriented in the (0, 1, 0) direction. C4+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.09 Å. The C–O bond length is 1.48 Å. As1- is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.76 Å) and two longer (1.81 Å) As–F bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.61 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. O2- is bonded in a trigonal non-coplanar geometry to one C4+ and two equivalent H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As1- atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As1- and one H1+ atom.