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DOE OSTI2020

Materials Data on P4N6O by Materials Project

P4ON6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with four equivalent PN3O tetrahedra and an edgeedge with one PN4 tetrahedra. There is two shorter (1.57 Å) and two longer (1.71 Å) P–N bond length. In the second P5+ site, P5+ is bonded to three N3- and one O2- atom to form corner-sharing PN3O tetrahedra. There is two shorter (1.57 Å) and one longer (1.67 Å) P–N bond length. The P–O bond length is 1.59 Å. There are two 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 trigonal planar geometry to three P5+ atoms. O2- is bonded in a linear geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PNO by Materials Project

PON1 is Anatase-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.57 Å. Both P–O bond lengths are 1.62 Å. N3- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PNO by Materials Project

PON1 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.57 Å. There is one shorter (1.60 Å) and one longer (1.62 Å) P–O bond length. N3- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on PNO by Materials Project

PON1 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.57 Å. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two equivalent N3- and two equivalent O2- atoms to form corner-sharing PN2O2 tetrahedra. Both P–N bond lengths are 1.57 Å. Both P–O bond lengths are 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. O2- is bonded in a bent 150 degrees geometry to two 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↗