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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PNCl2 by Materials Project

PNCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 2,2,4,4,6,6-hexachloro-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium molecules. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.59 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. 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+ 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4N3Cl11 by Materials Project

P4N3Cl11 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three equivalent N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. All P–N bond lengths are 1.60 Å. The P–Cl bond length is 2.04 Å. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There are a spread of P–Cl bond distances ranging from 1.99–2.02 Å. N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.77 Å. 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 3.24 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 3.14 Å. 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 7-coordinate geometry to seven Cl1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4N3Cl11 by Materials Project

P4N3Cl11 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. There are one shorter (2.00 Å) and one longer (2.02 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There are one shorter (2.00 Å) and two longer (2.01 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There are one shorter (2.00 Å) and two longer (2.01 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. There are one shorter (2.00 Å) and one longer (2.03 Å) P–Cl bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. The Cl–Cl bond length is 3.16 Å. 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+ and one Cl1- atom. The Cl–Cl bond length is 3.55 Å. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Cl–Cl bond distances ranging from 3.11–3.35 Å. 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+ and one Cl1- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ and one Cl1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNCl2 by Materials Project

PNCl2 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of two akos000271203 molecules. P5+ is bonded to two equivalent N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. Both P–Cl bond lengths are 2.02 Å. N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNCl2 by Materials Project

PNCl2 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four akos000271203 molecules. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.58 Å. Both P–Cl bond lengths are 2.02 Å. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. 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+ 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6N7Cl9 by Materials Project

P6N7Cl9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight P6N7Cl9 clusters. there are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.58 Å) and one longer (1.74 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the third P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.58 Å) and one longer (1.74 Å) P–N bond length. The P–Cl bond length is 2.04 Å. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.03 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) P–N bond length. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the sixth P5+ site, P5+ is bonded to three N3- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There are a spread of P–N bond distances ranging from 1.57–1.74 Å. The P–Cl bond length is 2.04 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNCl2 by Materials Project

PNCl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four 2,2,4,4,6,6,8,8,10,10-decachloro-1,3,5,7,9,2,4,6,8,10-pentazapentaphosphecane-2,4,6,8,10-pentaium molecules. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.58 Å) P–N bond length. Both P–Cl bond lengths are 2.03 Å. In the second P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.57 Å. There are one shorter (2.01 Å) and one longer (2.03 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.58 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N3- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.56 Å) and one longer (1.57 Å) P–N bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) P–Cl bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are ten 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 the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNCl2 by Materials Project

PNCl2 is Titanium Disilicide-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of eight 14939-36-7 molecules. P5+ is bonded in a distorted trigonal planar geometry to one N3- and two Cl1- atoms. The P–N bond length is 1.50 Å. Both P–Cl bond lengths are 2.02 Å. N3- is bonded in a single-bond geometry to one P5+ atom. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3N4Cl5 by Materials Project

P3N4Cl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P3N4Cl5 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+2.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.02 Å. In the second P5+ site, P5+ is bonded to two N+2.50- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. Both P–N bond lengths are 1.60 Å. There are one shorter (2.01 Å) and one longer (2.02 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to three N+2.50- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.69 Å. The P–Cl bond length is 2.02 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+2.50- site, N+2.50- is bonded in a single-bond geometry to one P5+ atom. There are five 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.

36 MATERIALS SCIENCE↗