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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AgH12C6N5O3 by Materials Project

AgC6N5H12O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two AgC6N5H12O3 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to three N3- and two O2- atoms to form distorted AgN3O2 trigonal bipyramids that share corners with nine CH2N2 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.41–2.50 Å. There are one shorter (2.62 Å) and one longer (2.67 Å) Ag–O bond lengths. There are six inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and corners with two equivalent AgN3O2 trigonal bipyramids. Both C–N bond lengths are 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and a cornercorner with one AgN3O2 trigonal bipyramid. There is one shorter (1.47 Å) and one longer (1.50 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the third C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and a cornercorner with one AgN3O2 trigonal bipyramid. There is one shorter (1.47 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the fourth C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and corners with two equivalent AgN3O2 trigonal bipyramids. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and corners with two equivalent AgN3O2 trigonal bipyramids. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the sixth C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and a cornercorner with one AgN3O2 trigonal bipyramid. There is one shorter (1.47 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ag1+ and three C+1.33+ atoms to form distorted corner-sharing NAgC3 tetrahedra. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C+1.33+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the fourth N3- site, N3- is bonded to one Ag1+ and three C+1.33+ atoms to form distorted corner-sharing NAgC3 tetrahedra. In the fifth N3- site, N3- is bonded to one Ag1+ and three C+1.33+ atoms to form distorted corner-sharing NAgC3 tetrahedra. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH6C4(NO)2 by Materials Project

AgC4H6(NO)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to two equivalent N3- and four O2- atoms to form AgN2O4 octahedra that share corners with six CH2N2 tetrahedra. Both Ag–N bond lengths are 2.57 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to two equivalent N3- and four O2- atoms. Both Ag–N bond lengths are 2.49 Å. There are two shorter (2.54 Å) and two longer (2.77 Å) Ag–O bond lengths. There are five inequivalent C+0.75+ sites. In the first C+0.75+ site, C+0.75+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one AgN2O4 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the second C+0.75+ site, C+0.75+ is bonded to two equivalent N3- and two equivalent H1+ atoms to form corner-sharing CH2N2 tetrahedra. Both C–N bond lengths are 1.49 Å. Both C–H bond lengths are 1.10 Å. In the third C+0.75+ site, C+0.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C+0.75+ site, C+0.75+ is bonded to two equivalent N3- and two equivalent H1+ atoms to form CH2N2 tetrahedra that share corners with two equivalent AgN2O4 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 75°. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+0.75+ site, C+0.75+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share a cornercorner with one AgN2O4 octahedra and corners with four CH2N2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three C+0.75+ atoms. In the second N3- site, N3- is bonded to one Ag1+ and three C+0.75+ atoms to form distorted corner-sharing NAgC3 tetrahedra. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.75+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one C+0.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one C+0.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH2C2N3O by Materials Project

AgC2N3H2O crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgC2N3H2O sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Ag–N bond distances ranging from 2.14–2.78 Å. The Ag–O bond length is 2.61 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ag1+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ag1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two 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. O2- is bonded in a single-bond geometry to one Ag1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH3CN3O4 by Materials Project

AgCN3H3O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to two N+0.33- and five O2- atoms. There are one shorter (2.77 Å) and one longer (2.82 Å) Ag–N bond lengths. There are a spread of Ag–O bond distances ranging from 2.36–2.89 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to one N+0.33- and three O2- atoms. The Ag–N bond length is 2.06 Å. There are one shorter (2.21 Å) and two longer (2.50 Å) Ag–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.27 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Ag2+, one C4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one Ag2+, one C4+, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one C4+ atom. In the fourth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the sixth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ag2+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ag2+ and one N+0.33- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one N+0.33- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ag2+ and one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one N+0.33- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one N+0.33- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH7CN8O7 by Materials Project

AgN3O4CN5H5O2H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-amino-2-nitroguanidine molecules, four water molecules, and four AgN3O4 clusters. In each AgN3O4 cluster, Ag3+ is bonded in a 1-coordinate geometry to one N atom. The Ag–N bond length is 2.16 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one Ag3+ and two N atoms. There is one shorter (1.39 Å) and one longer (1.41 Å) N–N bond length. In the second N site, N is bonded in a distorted trigonal planar geometry to one N and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the third N site, N is bonded in a distorted trigonal planar geometry to one N and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2H2C2N6O13 by Materials Project

(C)2Ag2N6H2O13 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of eight methane molecules and one Ag2N6H2O13 framework. In the Ag2N6H2O13 framework, there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ag–O bond distances ranging from 2.60–3.02 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–3.11 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two 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 0.98 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. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Ag1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Ag1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Ag1+ and one N+2.33+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH6C2N5O4 by Materials Project

AgCN3H6N2CO2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dinitromethane molecules and four AgCN3H6 clusters. In each AgCN3H6 cluster, Ag1+ is bonded in a distorted linear geometry to two N+1.40- atoms. There are one shorter (2.10 Å) and one longer (2.13 Å) Ag–N bond lengths. C4+ is bonded in a bent 120 degrees geometry to two N+1.40- atoms. There is one shorter (1.31 Å) and one longer (1.34 Å) C–N bond length. There are three inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted trigonal planar geometry to one Ag1+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗