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DOE OSTI2020

Materials Data on PH6NO4 by Materials Project

NH4H2PO4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four ammonium molecules and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH6NO4 by Materials Project

NH4H2PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonium molecules and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one P5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH2NO2 by Materials Project

NP(OH)2 crystallizes in the orthorhombic Cmme space group. The structure is two-dimensional and consists of one NP(OH)2 sheet oriented in the (0, 0, 1) direction. P5+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent NO4 tetrahedra. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. N3- is bonded to four equivalent O2- atoms to form distorted NO4 tetrahedra that share corners with four equivalent PH2O2 tetrahedra and edges with two equivalent NO4 tetrahedra. All N–O bond lengths are 2.81 Å. H1+ is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a single-bond geometry to one P5+ and two equivalent N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH2NO4 by Materials Project

N2(H2PO4)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four ammonia molecules and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H6N2O5 by Materials Project

P2N2H6O5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four P2N2H6O5 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.66 Å) and one longer (1.81 Å) P–N bond length. There is one shorter (1.50 Å) and one longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one N3-, one H1+, and one O2- atom. The P–N bond length is 1.75 Å. The P–H bond length is 1.44 Å. The P–O bond length is 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.24 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P5+ 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 O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH6(NO)2 by Materials Project

NH4NP(OH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four aminophosphonous acid molecules and four ammonium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH6N3O by Materials Project

PN3H6O is beta Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphoramide molecules. P5+ is bonded in a tetrahedral geometry to three N3- and one O2- atom. There are a spread of P–N bond distances ranging from 1.64–1.67 Å. The P–O bond length is 1.51 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH6NO3 by Materials Project

NH4PO3H2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonium molecules and two PO3H2 ribbons oriented in the (0, 0, 1) direction. In each PO3H2 ribbon, P5+ is bonded in a distorted tetrahedral geometry to one H+0.67+ and three O2- atoms. The P–H bond length is 1.41 Å. There is two shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one P5+ and one H+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH7N2O3 by Materials Project

(NH4)2P2N2H4O5H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and two P2N2H4O5 clusters. In each P2N2H4O5 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.69 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form corner-sharing PN2O2 tetrahedra. There is one shorter (1.68 Å) and one longer (1.70 Å) P–N bond length. There is one shorter (1.50 Å) and one longer (1.54 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. There are four 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 O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH5NO4 by Materials Project

NH4HPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.05–1.07 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one O2- atom. The H–O bond length is 1.74 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N2- and one O2- atom. The H–O bond length is 1.61 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH5N2O3 by Materials Project

NH2(NH)2P2NH6O6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, two ammonia molecules, and one P2NH6O6 cluster. In the P2NH6O6 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.64 Å) and two longer (1.65 Å) P–O bond length. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.08 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to one N2- and one O2- atom. The H–O bond length is 1.59 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N2- and one O2- atom. The H–O bond length is 1.64 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P3H30N7O12 by Materials Project

(NH4)7P3(HO6)2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of fourteen ammonium molecules and two P3(HO6)2 clusters. In each P3(HO6)2 cluster, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.32 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH6NO2 by Materials Project

NH4H2PO2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmme space group. The structure is zero-dimensional and consists of four 6303-21-5 molecules and four ammonium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH6NO4 by Materials Project

NH4H2PO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of eight ammonium molecules and one H2PO4 framework. In the H2PO4 framework, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.

36 MATERIALS SCIENCE↗