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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PH4SNO2 by Materials Project

(NH4)2P3NH4S3O6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four P3NH4S3O6 clusters. In each P3NH4S3O6 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.96 Å. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to one S2- and three O2- atoms to form distorted corner-sharing PSO3 tetrahedra. The P–S bond length is 1.97 Å. There is one shorter (1.51 Å) and two longer (1.63 Å) P–O bond length. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. 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 two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. 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 PH8SN3O by Materials Project

H2PN3H4OH2S crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, two hydrogen sulfide molecules, and two PN3H4O clusters. In each PN3H4O cluster, P5+ is bonded in a distorted tetrahedral geometry to one N3-, two H1+, and one O2- atom. The P–N bond length is 1.57 Å. There is one shorter (1.41 Å) and one longer (1.45 Å) P–H bond length. The P–O bond length is 1.64 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one N3- and one O2- atom. The N–N bond length is 1.12 Å. The N–O bond length is 2.93 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. The N–H bond length is 1.02 Å. There are four 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 0.99 Å. 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 P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted water-like geometry to one P5+, one N3-, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H10S4N2O by Materials Project

(NH4)2(PS2)2H2O crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of eight ammonium molecules; eight phosphonodithious acid(8ci,9ci) molecules; and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH10SN3O2 by Materials Project

NH4NH3PNH3SO2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two ammonium molecules, and two sulfanylphosphonamidic acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6H17S6(NO)7 by Materials Project

P6N7H9S6O3(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight water molecules and one P6N7H9S6O3 cluster. In the P6N7H9S6O3 cluster, there are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There is one shorter (1.66 Å) and two longer (1.71 Å) P–N bond length. The P–S bond length is 1.92 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.66–1.73 Å. The P–S bond length is 1.91 Å. In the third P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There is one shorter (1.67 Å) and two longer (1.72 Å) P–N bond length. The P–S bond length is 1.92 Å. In the fourth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.66–1.73 Å. The P–S bond length is 1.92 Å. In the fifth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.67–1.73 Å. The P–S bond length is 1.91 Å. In the sixth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.67–1.74 Å. The P–S bond length is 1.91 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.11 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.08 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.13 Å. 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 trigonal planar geometry to three P5+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.49 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.58 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.43 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH11S(NO4)2 by Materials Project

(NH2)2H2(PNH6SO7)2(H2O)2 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two ammonia molecules; two hydrogen molecules; two water molecules; and two PNH6SO7 ribbons oriented in the (0, 1, 0) direction. In each PNH6SO7 ribbon, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. N1+ is bonded in a bent 120 degrees geometry to one S2- and one O2- atom. The N–S bond length is 1.77 Å. The N–O bond length is 1.34 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 1.00 Å. In the second H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.38 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.03 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 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 0.98 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to one N1+ and two O2- atoms. There is one shorter (1.49 Å) and one longer (1.61 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one H1+ and one S2- atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2- 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 distorted bent 120 degrees geometry to one N1+ 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. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗