Materials Data on AsC3N3Cl3F7 by Materials Project

Abstract

(CNCl)3C3N3Cl3F2(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two 2,4,6-trichloro-1,3,5-triazin-1-ium molecules; four AsF6 clusters; and two C3N3Cl3F2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each C3N3Cl3F2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+2.33- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.39 Å) C–N bond length. The C–Cl bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N+2.33- and one Cl1- atom. Both C–N bond lengths are 1.36 Å. The C–Cl bond length is 1.62 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a trigonal planar geometry to two C4+ and one F1- atom. The N–F bond length is 1.35 Å. In the second N+2.33- site, N+2.33- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. F1- is bonded in a single-bond geometry to one N+2.33- atom.