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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC2S3NF8 by Materials Project

CAsNS3F6CF2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two difluoromethane molecules and one CAsNS3F6 ribbon oriented in the (0, 1, 0) direction. In the CAsNS3F6 ribbon, C4+ is bonded in a distorted bent 120 degrees geometry to one N1+ and one S2- atom. The C–N bond length is 1.28 Å. The C–S bond length is 1.76 Å. 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. N1+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 8-coordinate geometry to two S2- and six F1- atoms. The S–S bond length is 2.12 Å. There are a spread of S–F bond distances ranging from 3.05–3.34 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one N1+ and one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ and two equivalent S2- atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- 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 distorted single-bond geometry to one As5+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC3S3NF10 by Materials Project

CAsNS3F6(CF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight difluoromethane molecules and two CAsNS3F6 ribbons oriented in the (0, 1, 0) direction. In each CAsNS3F6 ribbon, C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.75 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N1- and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two S2- and three F1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–F bond distances ranging from 2.68–3.28 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. 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 distorted single-bond geometry to one As5+ and one S2- 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+ and one S2- 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+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC3S3NF11 by Materials Project

CAsNS3F6CF2CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four difluoromethane molecules; four fluoroform molecules; and one CAsNS3F6 sheet oriented in the (0, 0, 1) direction. In the CAsNS3F6 sheet, C4+ is bonded in a distorted bent 120 degrees geometry to one N3+ and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.76 Å. As2+ 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. N3+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 7-coordinate geometry to two S2- and five F1- atoms. The S–S bond length is 2.12 Å. There are a spread of S–F bond distances ranging from 3.00–3.52 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N3+ and one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one S2- 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+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and two equivalent S2- atoms.

36 MATERIALS SCIENCE↗