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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PCl5 by Materials Project

PCl5 is beta Np structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two PCl6 clusters. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of P–Cl bond distances ranging from 2.16–2.20 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PCl5 by Materials Project

PCl5 is Iron carbide-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PCl6 clusters and one P2Cl9 sheet oriented in the (0, 0, 1) direction. In each PCl6 cluster, P5+ is bonded in an octahedral geometry to six Cl1- atoms. All P–Cl bond lengths are 2.17 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the P2Cl9 sheet, P5+ is bonded in a tetrahedral geometry to four Cl1- atoms. All P–Cl bond lengths are 1.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.36 Å. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.50 Å. In the fourth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Cl1- atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1972

Development of thermally stable phosphonitrile elastomers for advanced aerospace structures

Attempts to prepare low molecular weight, curable poly-(fluoroalkoxyphosphazenes) have been successful. Derivatization of /Cl2PN/n polymer with alkoxides gave functionally reactive terpolymers. These terpolymers could be crosslinked with polyisocyanates at room temperature. Attempts to control molecular weight have not been as successful. The effects of (Cl2PN)3 monomer purity, use of (Cl2PN)3,4 mixture, and early termination of the bulk polymerization of (Cl2PN)3 were studied briefly. Both low and high molecular weight polymers were obtained. Reaction of NH4Cl with PCl5 with subsequent heating to give chain extension gave either gels of oils with molecular weights of several thousand. The stabilization of poly-(fluoroalkoxyphosphazene) was investigated. The results generally were inconclusive, but acids were found to be deleterious while bases had little discernible effect. Improvements in stability by modification of end groups was inconclusive.

Reynard, K. A.↗