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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on P4S(NF)6 by Materials Project

P4S(NF)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight P4S(NF)6 clusters. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There are a spread of P–N bond distances ranging from 1.58–1.68 Å. The P–F bond length is 1.56 Å. In the second P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. In the third P5+ site, P5+ is bonded to three N2- and one F1- atom to form corner-sharing PN3F tetrahedra. There is two shorter (1.58 Å) and one longer (1.67 Å) P–N bond length. The P–F bond length is 1.56 Å. In the fourth P5+ site, P5+ is bonded to two N2- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. There is one shorter (1.55 Å) and one longer (1.57 Å) P–N bond length. Both P–F bond lengths are 1.56 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the second N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N2- site, N2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth N2- site, N2- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the fifth N2- site, N2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N2- site, N2- is bonded in a bent 150 degrees geometry to two P5+ atoms. S2- is bonded in a bent 120 degrees geometry to two N2- atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PS3N5F2 by Materials Project

PN5S3F2 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of nine PN5S3F2 clusters. P5+ is bonded in a distorted water-like geometry to two equivalent N+0.60+ and two F1- atoms. Both P–N bond lengths are 1.59 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are three inequivalent N+0.60+ sites. In the first N+0.60+ site, N+0.60+ is bonded in a distorted bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.62 Å. In the second N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.63 Å. In the third N+0.60+ site, N+0.60+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.74 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent N+0.60+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+0.60+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗