Materials Data on AgAs(S8F3)2 by Materials Project

Abstract

AgS16AsF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four AgS16 clusters and four AsF6 clusters. In each AgS16 cluster, Ag1+ is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.72 Å) and two longer (2.81 Å) Ag–S bond lengths. There are eight inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.06 Å) S–S bond lengths. In the second S site, S is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the fifth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) S–S bond lengths. In the sixth S site, S is bonded in a water-like geometry to two S atoms. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a trigonal non-coplanar geometry to one Ag1+ and two S atoms. 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 three 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.