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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag3P6H12N3O19 by Materials Project

(Ag(PO3)2)6(NH4)6O2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of eighteen ammonium molecules, six water molecules, and one Ag(PO3)2 framework. In the Ag(PO3)2 framework, Ag+1.67+ is bonded to five O2- atoms to form distorted AgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one AgO5 trigonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.37–2.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with two equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent PO4 tetrahedra and corners with three equivalent AgO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag+1.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+1.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag+1.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPHNO2 by Materials Project

AgPNHO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one N3- and three O2- atoms. The Ag–N bond length is 2.27 Å. There are a spread of Ag–O bond distances ranging from 2.22–2.73 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.63 Å. There are three 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. Both P–O bond lengths are 1.52 Å. 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 (1.73 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. In the third 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 (1.74 Å) P–N bond length. There is one shorter (1.51 Å) and one longer (1.52 Å) P–O bond length. There are three 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 1-coordinate geometry to one Ag1+, two P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one P5+ atom.

36 MATERIALS SCIENCE↗