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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PNO3 by Materials Project

PO3N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two PO3N ribbons oriented in the (1, 0, 0) direction. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.64 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNO3 by Materials Project

PO3N crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight phosphonic acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPH3NO3 by Materials Project

NaPNH3O3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent PNO3 tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.44 Å. P5+ is bonded to one N3- and three equivalent O2- atoms to form PNO3 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. The P–N bond length is 1.81 Å. All P–O bond lengths are 1.53 Å. N3- is bonded in a distorted tetrahedral geometry to one P5+ and three equivalent H1+ atoms. All N–H bond lengths are 1.05 Å. H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPH3NO3 by Materials Project

KPNH3O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six equivalent PNO3 tetrahedra and faces with two equivalent KO6 octahedra. There are a spread of K–O bond distances ranging from 2.67–2.86 Å. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with six equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. The P–N bond length is 1.82 Å. There is two shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. N3- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗