Materials Data on AsCS3N2F11 by Materials Project
CN2S3F5AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two CN2S3F5 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 1.76–1.79 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 CN2S3F5 cluster, C4+ is bonded in a distorted trigonal planar geometry to one N4+ and two S2- atoms. The C–N bond length is 1.30 Å. There is one shorter (1.74 Å) and one longer (1.85 Å) C–S bond length. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.62 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a square pyramidal geometry to one C4+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.59–1.62 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one N4+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one S2- atom.