Materials Data on AsS6N5F6 by Materials Project

Abstract

N5S6AsF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen AsF6 clusters and sixteen N5S6 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 N5S6 cluster, there are five inequivalent N+2.60+ sites. In the first N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) N–S bond length. In the second N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) N–S bond length. In the third N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the fourth N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the fifth N+2.60+ site, N+2.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N+2.60+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N+2.60+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.60+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two N+2.60+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.60+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.60+ atom.