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Materials Data on As2S3(NF6)2 by Materials Project

N2S3(AsF6)2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight AsF6 clusters and four N2S3 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 1.76–1.81 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 distorted 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 N2S3 cluster, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.61 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent N4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. The S–N bond length is 1.55 Å.

36 MATERIALS SCIENCE↗

Materials Data on AsS3(NF3)2 by Materials Project

N2S3AsF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two AsF6 clusters and two N2S3 clusters. In each AsF6 cluster, As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In each N2S3 cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two N5+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on AsS4N4F5 by Materials Project

(NS)4AsF5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and two AsF5 clusters. In each AsF5 cluster, As5+ is bonded in a square pyramidal geometry to five F1- atoms. There is one shorter (1.76 Å) and four longer (1.78 Å) As–F bond length. 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.

36 MATERIALS SCIENCE↗

Materials Data on AsS2NF6 by Materials Project

NS2AsF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two AsF6 clusters and two NS2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are two 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 each NS2 cluster, N5+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.49 Å. S2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗