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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CS2NF5 by Materials Project

CNS2F5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two pentafluorosulfanyl isothiocyanate molecules. C4+ is bonded in a distorted linear geometry to one N5+ and one S2- atom. The C–N bond length is 1.23 Å. The C–S bond length is 1.55 Å. N5+ is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an octahedral geometry to one N5+ and five F1- atoms. There are a spread of S–F bond distances ranging from 1.60–1.62 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ 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 CSNF5 by Materials Project

CNSF5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four cyanopentafluorosulfur molecules. C4+ is bonded in a distorted linear geometry to one N3+ and one S2- atom. The C–N bond length is 1.16 Å. The C–S bond length is 1.76 Å. N3+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted square pyramidal geometry to one C4+ and five F1- atoms. There is two shorter (1.60 Å) and three longer (1.61 Å) S–F bond length. There are four 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSNF5 by Materials Project

CNSF5 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CNSF5 clusters. C4+ is bonded in a single-bond geometry to one N3+ atom. The C–N bond length is 1.19 Å. N3+ is bonded in a linear geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. S2- is bonded in an octahedral geometry to one N3+ and five F1- atoms. All S–F bond lengths are 1.60 Å. There are four 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.

36 MATERIALS SCIENCE↗