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DOE OSTI2020

Materials Data on ReN(OF2)3 by Materials Project

ReOF6NO2 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydroxylamine, n-hydroxy- molecules and eight ReOF6 clusters. In each ReOF6 cluster, Re7+ is bonded in a pentagonal bipyramidal geometry to one O2- and six F1- atoms. The Re–O bond length is 1.71 Å. There are a spread of Re–F bond distances ranging from 1.92–1.97 Å. O2- is bonded in a single-bond geometry to one Re7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.

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Materials Data on Ag2H21N7(ClO4)2 by Materials Project

(Ag(NH3)2)2(AgN3H7O4)2(NH3)2(H2)2(NH2O)2H2O2(ClO2)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one ammonia molecule, one hydrochloric acid molecule, one hydrogen molecule, one hydroxylamine molecule, one hypochlorous acid;hydrate molecule, one water molecule, one Ag(NH3)2 cluster, and one AgN3H7O4 cluster. In the Ag(NH3)2 cluster, Ag1+ is bonded in a distorted bent 120 degrees geometry to two N+0.71- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–N bond lengths. There are two inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- 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. In the second N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.06 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 N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the AgN3H7O4 cluster, Ag1+ is bonded in a 2-coordinate geometry to three N+0.71- atoms. There are a spread of Ag–N bond distances ranging from 2.05–2.71 Å. There are three inequivalent N+0.71- sites. In the first N+0.71- site, N+0.71- is bonded in a 2-coordinate geometry to one Ag1+, two H1+, and one O2- atom. Both N–H bond lengths are 1.03 Å. The N–O bond length is 1.46 Å. In the second N+0.71- site, N+0.71- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one H1+ atom. The N–H bond length is 1.04 Å. In the third N+0.71- site, N+0.71- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.71- atom. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N+0.71- and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom. The O–O bond length is 1.34 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on B3H12CN4O by Materials Project

(BH)6CN4H7CN3H5H2NH2OH2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two aminoguanidinium molecules, twelve boranediylradical molecules, two guanidinium molecules, two hydrogen molecules, two hydroxylamine molecules, and two water molecules.

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Materials Data on LaH12S2NO12 by Materials Project

LaH4SO6NH2O2(H2O)2H2SO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; eight water molecules; four H2SO2 clusters; and four LaH4SO6 ribbons oriented in the (1, 0, 0) direction. In each H2SO2 cluster, 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 S2+ atom. The H–S bond length is 1.38 Å. S2+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. There is one shorter (1.50 Å) and one longer (1.68 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2+ atom. In each LaH4SO6 ribbon, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.06–2.71 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 O2- atom. The H–O bond length is 0.99 Å. 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 0.97 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one La3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one La3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one La3+ and one S2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on N2O by Materials Project

N2O is Cyanogen Chloride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four hydroxylamine, o-amino- molecules. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.20 Å. O2- is bonded in a linear geometry to two equivalent N1+ atoms.

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Materials Data on UH14(NO2)4 by Materials Project

UO2(NH2O)2(NH2OH)2(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight hydroxyammonium molecules; eight hydroxylamine molecules; four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules; and eight water molecules.

36 MATERIALS SCIENCE↗
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Materials Data on CrH10C2(NO4)2 by Materials Project

CrC2H4O7NH2H2NH2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; four hydrogen molecules; four hydroxylamine molecules; and two CrC2H4O7 ribbons oriented in the (0, 0, 1) direction. In each CrC2H4O7 ribbon, Cr4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.28 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.44 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.21–1.48 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 1.00 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fourth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr4+, one C4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cr4+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr4+, one C4+, and one H1+ atom.

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Materials Data on UH16C4(NO3)4 by Materials Project

UO2(NH4)3(CO2)4NH2OH2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonium molecules; sixteen formic acid molecules; four hydroxylamine molecules; four pitchblend, uranium(iv) oxide, uranium(iv) dioxide, uranium dioxide molecules; and four water molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2H10N12O5 by Materials Project

(ZnN3HO)2(N2)2(NH2OH)2H2O crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four hydroxylamine molecules, four nitrogen molecules, two water molecules, and two ZnN3HO clusters. In each ZnN3HO cluster, Zn2+ is bonded in a distorted T-shaped geometry to one N+0.33- and two equivalent O2- atoms. The Zn–N bond length is 1.91 Å. There is one shorter (1.87 Å) and one longer (2.07 Å) Zn–O bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one Zn2+ and two N+0.33- atoms. There is one shorter (1.46 Å) and one longer (1.62 Å) N–N bond length. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two N+0.33- atoms. The N–N bond length is 1.22 Å. In the third N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two N+0.33- atoms. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one H1+ atom.

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Materials Data on CoH15N7ClO5 by Materials Project

CoH5(N2O)2(NH)2(H2)2HNO2H2OHCl crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrazine molecules; four hydrochloric acid molecules; eight hydrogen molecules; four hydroxylamine, n-hydroxy- molecules; four water molecules; and four CoH5(N2O)2 clusters. In each CoH5(N2O)2 cluster, Co3+ is bonded in a rectangular see-saw-like geometry to four N1- atoms. There are a spread of Co–N bond distances ranging from 1.75–2.02 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N1- site, N1- is bonded in a distorted trigonal planar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N1- site, N1- is bonded in a bent 150 degrees geometry to one Co3+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.

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Materials Data on Mn2CuH12(NO2)4 by Materials Project

Mn2CuN2H6O5(NH2O)2H2O crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four hydroxylamine molecules, two water molecules, and two Mn2CuN2H6O5 clusters. In each Mn2CuN2H6O5 cluster, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a 3-coordinate geometry to two equivalent N3-, two equivalent H1+, and one O2- atom. Both Mn–N bond lengths are 1.84 Å. Both Mn–H bond lengths are 1.84 Å. The Mn–O bond length is 1.63 Å. In the second Mn7+ site, Mn7+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (2.04 Å) Mn–O bond length. Cu2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.91 Å) Cu–O bond length. N3- is bonded in a distorted trigonal planar geometry to one Mn7+, one H1+, and one O2- atom. The N–H bond length is 1.04 Å. The N–O bond length is 1.33 Å. There are three 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 2-coordinate geometry to one Mn7+ and one H1+ atom. The H–H bond length is 0.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one N3- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SbN(OF3)2 by Materials Project

NO2SbF6 is Heusler-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. All Sb–F bond lengths are 1.92 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CNClO by Materials Project

ClNCO crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight ~{o}-(chloromethyl)hydroxylamine molecules. C4+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The C–O bond length is 1.40 Å. The C–Cl bond length is 1.71 Å. N1- is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. O2- is bonded in a bent 120 degrees geometry to one C4+ and one N1- atom. Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on PdRhN5Cl5O by Materials Project

PdCl2PdCl4(RhNCl)2(N2O)2(N2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ac1l8io8 molecules; four hydroxylamine, o-amino- molecules; two palladium(ii) chloride molecules; four N2Cl clusters; and four RhNCl clusters. In each N2Cl cluster, N+0.20+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent N+0.20+ atoms. In each RhNCl cluster, Rh4+ is bonded in a 1-coordinate geometry to one N+0.20+ atom. The Rh–N bond length is 1.82 Å. N+0.20+ is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. Cl1- is bonded in a single-bond geometry to one N+0.20+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AsN(OF3)2 by Materials Project

NO2AsF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two AsF6 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PPtN5ClO6 by Materials Project

PtNPO3N2ON2ClO2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules; two hydroxylamine, o-amino- molecules; two phosphonic acid molecules; two N2Cl clusters; and two PtN clusters. In each N2Cl cluster, N+0.60+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.65 Å. Cl1- is bonded in an L-shaped geometry to two equivalent N+0.60+ atoms. In each PtN cluster, Pt5+ is bonded in a distorted single-bond geometry to one N+0.60+ atom. The Pt–N bond length is 1.75 Å. N+0.60+ is bonded in a distorted single-bond geometry to one Pt5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CoN6(ClO)2 by Materials Project

CoNCl2(N2)2NO2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules; four hydroxylamine, n-hydroxy- molecules; and four CoNCl2 clusters. In each CoNCl2 cluster, Co2+ is bonded in a T-shaped geometry to one N+0.67+ and two equivalent Cl1- atoms. The Co–N bond length is 1.75 Å. Both Co–Cl bond lengths are 2.16 Å. N+0.67+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.

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Materials Data on NCl2O11 by Materials Project

(NO2)2O2(ClO4)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; four water molecules; and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.52 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

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