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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SbP3C(NCl5)3 by Materials Project

CP3(NCl3)3SbCl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two CP3(NCl3)3 clusters and two SbCl6 clusters. In each CP3(NCl3)3 cluster, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.57 Å. There are a spread of P–Cl bond distances ranging from 1.98–2.00 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.58 Å. There is one shorter (1.97 Å) and two longer (1.99 Å) P–Cl bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.58 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are nine 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. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbP3C(NCl5)3 by Materials Project

CP3N3Cl7SbCl4(Cl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four chlorine molecules, two CP3N3Cl7 clusters, and two SbCl4 clusters. In each CP3N3Cl7 cluster, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The P–N bond length is 1.59 Å. The P–Cl bond length is 2.01 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.58 Å. There are a spread of P–Cl bond distances ranging from 1.98–2.00 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.59 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are seven 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. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each SbCl4 cluster, Sb5+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.42–2.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗