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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on P2SN3Cl5O by Materials Project

P2N3SOCl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four P2N3SOCl5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. There are one shorter (1.99 Å) and one longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.59 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.00 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.57 Å. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.57 Å. S2- is bonded to two N+0.33-, one O2-, and one Cl1- atom to form distorted SN2ClO tetrahedra that share corners with two PN2Cl2 tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.09 Å. O2- is bonded in a single-bond geometry to one S2- 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 S2- 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↗
DOE OSTI2020

Materials Data on PSN(Cl2O)2 by Materials Project

PNS(OCl2)2 is alpha-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight PNS(OCl2)2 clusters. P5+ is bonded to one N5+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SNClO2 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (2.00 Å) P–Cl bond length. N5+ is bonded in a distorted single-bond geometry to one P5+ and one S2- atom. The N–S bond length is 1.59 Å. S2- is bonded to one N5+, two O2-, and one Cl1- atom to form distorted SNClO2 tetrahedra that share a cornercorner with one PNCl3 tetrahedra. Both S–O bond lengths are 1.44 Å. The S–Cl bond length is 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. 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 S2- 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 PS2N3(Cl2O)2 by Materials Project

PCl2N3S2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphonous dichloride molecules and four N3S2(OCl)2 clusters. In each N3S2(OCl)2 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.55 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.56 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+2.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.07 Å. In the second S2- site, S2- is bonded to two N+2.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PS2N(Cl3O2)2 by Materials Project

N2(PCl4)2(SO2Cl)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four [pcl4]+1 molecules, four ammonia molecules, and eight SO2Cl clusters. In each SO2Cl cluster, S2+ is bonded in a 2-coordinate geometry to two O2- and one Cl1- atom. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. The S–Cl bond length is 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. Cl1- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3SN4Cl5O by Materials Project

P3N4SOCl5 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four P3N4SOCl5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+1.50- 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. 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 three N+1.50- and one Cl1- atom to form corner-sharing PN3Cl tetrahedra. There is two shorter (1.60 Å) and one longer (1.68 Å) P–N bond length. The P–Cl bond length is 2.01 Å. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.53 Å. S2- is bonded in a bent 120 degrees geometry to one N+1.50- and one O2- atom. The S–O bond length is 1.46 Å. O2- is bonded in a single-bond geometry to one S2- atom. 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 P2SN3Cl5O by Materials Project

P2N3SOCl5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three P2N3SOCl5 clusters. In one of the P2N3SOCl5 clusters, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.56 Å) and one longer (1.61 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 N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.56 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.02 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. In the third N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded to two N+0.33-, one O2-, and one Cl1- atom to form distorted SN2ClO tetrahedra that share corners with two PN2Cl2 tetrahedra. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.10 Å. O2- is bonded in a single-bond geometry to one S2- 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 S2- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In two of the P2N3SOCl5 clusters, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.56 Å) and one longer (1.61 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) P–Cl bond lengths. In the third P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.57 Å) and one longer (1.60 Å) P–N bond length. There are one shorter (2.00 Å) and one longer (2.02 Å) P–Cl bond lengths. In the fourth P5+ site, P5+ is bonded to two N+0.33- and two Cl1- atoms to form PN2Cl2 tetrahedra that share a cornercorner with one PN2Cl2 tetrahedra and a cornercorner with one SN2ClO tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 Å) P–N bond length. Both P–Cl bond lengths are 2.01 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.56 Å. In the second N+0.33- site, N+0.33- 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 third N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth N+0.33- site, N+0.33- 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 N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.56 Å. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two N+0.33-, one O2-, and one Cl1- atom to form distorted SN2ClO tetrahedra that share corners with two PN2Cl2 tetrahedra. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.08 Å. In the second S2- site, S2- is bonded to two N+0.33-, one O2-, and one Cl1- atom to form distorted SN2ClO tetrahedra that share corners with two PN2Cl2 tetrahedra. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. 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 S2- 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 S2- 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 P2SN2(Cl3O)2 by Materials Project

P2N2S(OCl3)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2N2S(OCl3)2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N1+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SN2O2 tetrahedra. The P–N bond length is 1.56 Å. There are one shorter (1.99 Å) and two longer (2.01 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded to one N1+ and three Cl1- atoms to form distorted PNCl3 tetrahedra that share a cornercorner with one SN2O2 tetrahedra. The P–N bond length is 1.55 Å. There are one shorter (1.99 Å) and two longer (2.01 Å) P–Cl bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted bent 120 degrees geometry to one P5+ and one S2- atom. The N–S bond length is 1.63 Å. In the second N1+ site, N1+ is bonded in a 2-coordinate geometry to one P5+ and one S2- atom. The N–S bond length is 1.63 Å. S2- is bonded to two N1+ and two O2- atoms to form SN2O2 tetrahedra that share corners with two PNCl3 tetrahedra. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are six 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.

36 MATERIALS SCIENCE↗