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DOE OSTI2020

Materials Data on Na3U2H28S10N9O44 by Materials Project

(Na3U2(S5O21)2)2(N2)3(NH4)12(H2O)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of three ammonia molecules; six ammonium molecules; two water molecules; and one Na3U2(S5O21)2 ribbon oriented in the (1, 0, 0) direction. In the Na3U2(S5O21)2 ribbon, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.72 Å. U is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of U–O bond distances ranging from 1.81–2.80 Å. There are five inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one U, and one S atom. In the sixth O site, O is bonded in a water-like geometry to one U and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Na and one S atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Na, one U, and one S atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one U and one S atom. In the sixteenth O site, O is bonded in a single-bond geometry to one S atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one U and one S atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the nineteenth O site, O is bonded in a single-bond geometry to one S atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twenty-first O site, O is bonded in a water-like geometry to one U and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdOs2(NO2)4 by Materials Project

Cd(OsO4)2(N2)2 is Iron carbide-derived structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four cadmium molecules, and eight OsO4 clusters. In each OsO4 cluster, Os5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Os–O bond lengths are 1.73 Å. O2- is bonded in a single-bond geometry to one Os5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbN6(O3F)3 by Materials Project

(N2)3(NO3)6(SbF3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of six ammonia molecules, two antimony trifluoride molecules, and six nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2SN6 by Materials Project

(N2)2P2N2S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight nitrogen molecules and four P2N2S clusters. In each P2N2S cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a linear geometry to two N+1.33- atoms. There is one shorter (1.51 Å) and one longer (1.57 Å) P–N bond length. In the second P5+ site, P5+ is bonded in a bent 120 degrees geometry to one N+1.33- and one S2- atom. The P–N bond length is 1.68 Å. The P–S bond length is 1.92 Å. There are two inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the second N+1.33- site, N+1.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. S2- is bonded in a distorted single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NClO2 by Materials Project

N2(ClO2)2 is Tetraauricupride structured and crystallizes in the tetragonal P4bm space group. The structure is zero-dimensional and consists of two ammonia molecules and two hypochlorous acid;hydrate molecules.

36 MATERIALS SCIENCE↗
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Materials Data on Br by Materials Project

Br is Cubic alpha N2-like structured and crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of sixty-four bromine molecules. Br is bonded in a single-bond geometry to one Br atom. The Br–Br bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
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Materials Data on P2N6O by Materials Project

(N2)3(P2N3O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve nitrogen molecules and four P2N3O clusters. In each P2N3O cluster, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to three N+1.33- and one O2- atom. There is one shorter (1.63 Å) and two longer (1.70 Å) P–N bond length. The P–O bond length is 1.49 Å. In the second P5+ site, P5+ is bonded in a linear geometry to two N+1.33- atoms. There is one shorter (1.50 Å) and one longer (1.55 Å) P–N bond length. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to one N+1.33- and one O2- atom. The P–N bond length is 1.59 Å. The P–O bond length is 1.48 Å. In the fourth P5+ site, P5+ is bonded in a trigonal planar geometry to three N+1.33- atoms. There is two shorter (1.56 Å) and one longer (1.60 Å) P–N bond length. There are six inequivalent N+1.33- sites. In the first N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the second N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the third N+1.33- site, N+1.33- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+1.33- site, N+1.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth N+1.33- site, N+1.33- is bonded in a single-bond geometry to one P5+ atom. In the sixth N+1.33- site, N+1.33- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaBr5N2 by Materials Project

(Ta2N)2(N2)3(Br)20 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of six ammonia molecules, twenty hydrobromic acid molecules, and two Ta2N clusters. In each Ta2N cluster, Ta5+ is bonded in a single-bond geometry to one N3- atom. The Ta–N bond length is 1.89 Å. N3- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Co2CN9(Cl2O3)2 by Materials Project

(CoN2Cl)4(N2)3(CO2)2(NO2Cl)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four carbon dioxide molecules, four triazane molecules, eight CoN2Cl clusters, and four NO2Cl clusters. In each CoN2Cl cluster, Co+3.50+ is bonded in a 1-coordinate geometry to two N+0.56+ atoms. There is one shorter (1.55 Å) and one longer (1.71 Å) Co–N bond length. There are two inequivalent N+0.56+ sites. In the first N+0.56+ site, N+0.56+ is bonded in a single-bond geometry to one Co+3.50+ atom. In the second N+0.56+ site, N+0.56+ is bonded in a distorted bent 120 degrees geometry to one Co+3.50+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. Cl1- is bonded in a single-bond geometry to one N+0.56+ atom. In each NO2Cl cluster, N+0.56+ is bonded in a 1-coordinate geometry to two Cl1- atoms. There are one shorter (1.70 Å) and one longer (2.63 Å) N–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The O–O bond length is 1.23 Å. The O–Cl bond length is 3.41 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one O2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent N+0.56+ and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSiN5ClF6 by Materials Project

(CoSiClF6)2(N2)5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two nitrogen gas molecules, two triazane molecules, and two CoSiClF6 clusters. In each CoSiClF6 cluster, Co2+ is bonded in a 3-coordinate geometry to one Cl1- and two equivalent F1- atoms. The Co–Cl bond length is 2.14 Å. Both Co–F bond lengths are 1.91 Å. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.65–1.91 Å. Cl1- is bonded in a distorted single-bond geometry to one Co2+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one Co2+ and one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(NCl3)3 by Materials Project

(N2)3(Bi2Cl9)2 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six ammonia molecules and two Bi2Cl9 clusters. In each Bi2Cl9 cluster, Bi5+ is bonded to six Cl1- atoms to form face-sharing BiCl6 octahedra. There are three shorter (2.46 Å) and three longer (2.75 Å) Bi–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2NO6 by Materials Project

N2(TeO3)4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules and two TeO3 sheets oriented in the (0, 0, 1) direction. In each TeO3 sheet, there are two inequivalent Te sites. In the first Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Te–O bond distances ranging from 1.79–1.97 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with four equivalent TeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There is three shorter (1.95 Å) and three longer (1.96 Å) Te–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2N15O11 by Materials Project

(CoN2O3)2(N2)5NO3O2 crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of four ammonia molecules, two hydrogen peroxide molecules, two nitric acid molecules, eight nitrogen molecules, and four CoN2O3 clusters. In each CoN2O3 cluster, Co+2.50+ is bonded in a distorted water-like geometry to one N+1.13+ and one O2- atom. The Co–N bond length is 1.83 Å. The Co–O bond length is 1.92 Å. There are two inequivalent N+1.13+ sites. In the first N+1.13+ site, N+1.13+ is bonded in a linear geometry to one Co+2.50+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.13+ site, N+1.13+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.13+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one N+1.13+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.13+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on IrN5(Cl2O)3 by Materials Project

IrCl6(N2)2NO3 crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules, three nitric acid molecules, and three IrCl6 clusters. In each IrCl6 cluster, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. All Ir–Cl bond lengths are 2.30 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2 by Materials Project

H2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of two hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtS2(NO2)4 by Materials Project

Pt(SO4)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules and two Pt(SO4)2 clusters. In each Pt(SO4)2 cluster, Pt2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 2.02 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are three 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 bent 120 degrees geometry to one Pt2+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on N4O9 by Materials Project

N2(NO3)6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules and six nitric acid molecules.

36 MATERIALS SCIENCE↗