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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on V2CuH18(N3O5)2 by Materials Project

V2CuH18(N3O5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one V2CuH18(N3O5)2 cluster. V5+ is bonded in a 6-coordinate geometry to one N+1.67- and five O2- atoms. The V–N bond length is 2.12 Å. There are a spread of V–O bond distances ranging from 1.67–1.91 Å. Cu2+ is bonded in a distorted octahedral geometry to four N+1.67- and two equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Cu–N bond lengths. Both Cu–O bond lengths are 2.63 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cu2+, and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H16S(N3O5)2 by Materials Project

(NH4)4(NO3)2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules, eight nitric acid molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S(N3O5)2 by Materials Project

(N2)2(NO3)2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, eight nitric acid molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H16S(N3O5)2 by Materials Project

(NH4)4(NO3)2SO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules, eight nitric acid molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH12W3C2S2(N3O5)2 by Materials Project

UW3(SO5)2(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight guanidinium molecules and two UW3(SO5)2 sheets oriented in the (0, 0, 1) direction. In each UW3(SO5)2 sheet, U4+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.84–2.54 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a linear geometry to two equivalent O2- atoms. Both W–O bond lengths are 2.23 Å. In the second W6+ site, W6+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.22 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH16C6(N3O5)2 by Materials Project

ZnH4(C2O5)2(CN3H6)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight guanidinium molecules and two ZnH4(C2O5)2 ribbons oriented in the (0, 0, 1) direction. In each ZnH4(C2O5)2 ribbon, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.11–2.19 Å. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–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 0.99 Å. 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 (1.65 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C+3.33+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4CrC6(N3O5)2 by Materials Project

Cr(Na2C3N3O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Na2C3N3O5 framework. In the Na2C3N3O5 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent N+1.67- and four O2- atoms to form distorted edge-sharing NaN2O4 octahedra. There are one shorter (2.57 Å) and one longer (2.63 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to two N+1.67- and four O2- atoms. There are one shorter (2.37 Å) and one longer (2.58 Å) Na–N bond lengths. There are a spread of Na–O bond distances ranging from 2.37–2.81 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.18 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.18 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N+1.67- atom. The C–N bond length is 1.17 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted single-bond geometry to one C4+ and one O2- atom. The N–O bond length is 2.34 Å. In the second N+1.67- site, N+1.67- is bonded in a distorted trigonal planar geometry to one Na1+, one C4+, and one O2- atom. The N–O bond length is 2.13 Å. In the third N+1.67- site, N+1.67- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one N+1.67- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N+1.67- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H28RuS2(N3O5)2 by Materials Project

RuH16S2(NO2)4(NH4)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four water molecules, and two RuH16S2(NO2)4 clusters. In each RuH16S2(NO2)4 cluster, Ru6+ is bonded in an octahedral geometry to four N+1.67- and two equivalent S2- atoms. All Ru–N bond lengths are 2.15 Å. Both Ru–S bond lengths are 2.30 Å. There are two inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. 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 N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three O2- atoms. There is two shorter (1.53 Å) and one longer (1.55 Å) S–O bond length. There are four 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 single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗