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DOE OSTI2020

Materials Data on Cd(IN)4 by Materials Project

CdI4(N2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight ammonia molecules and two CdI4 ribbons oriented in the (1, 0, 1) direction. In each CdI4 ribbon, Cd2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cd–I bond lengths are 2.75 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cd2+ and one I1- atom. The I–I bond length is 3.36 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.80 Å.

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Materials Data on RuN7ClO6 by Materials Project

RuNCl(N2)2(NO3)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, two azanylidyne(chloro)ruthenium molecules, and four nitric acid molecules.

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Materials Data on ScSe3(NO4)3 by Materials Project

(Sc(SeO4)3)2(N2)3 crystallizes in the trigonal R3 space group. The structure is one-dimensional and consists of eighteen ammonia molecules and three Sc(SeO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SeO4)3 ribbon, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom.

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Materials Data on RhN7ClO6 by Materials Project

RhNCl(N2)2(NO3)2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four nitric acid molecules, and two RhNCl clusters. In each RhNCl cluster, Rh4+ is bonded in a distorted single-bond geometry to one N+1.29+ and one Cl1- atom. The Rh–N bond length is 1.72 Å. The Rh–Cl bond length is 2.62 Å. N+1.29+ is bonded in a single-bond geometry to one Rh4+ atom. Cl1- is bonded in a single-bond geometry to one Rh4+ atom.

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Materials Data on CoN6(ClO)2 by Materials Project

(CoCl2)2(N2)5(NO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty ammonia molecules; four cobaltchloride molecules; and four hydroxylamine, n-hydroxy- molecules.

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Materials Data on Ir(N2Cl3)2 by Materials Project

IrCl6(N2)2 is Fluorite structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of four nitrogen molecules and two IrCl6 clusters. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are one shorter (2.27 Å) and five longer (2.31 Å) Ir–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.

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Materials Data on H2 by Materials Project

H2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.75 Å.

36 MATERIALS SCIENCE↗
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Materials Data on NaTc2N5OF12 by Materials Project

(NaTc2N2OF12)2(N2)3 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of six ammonia molecules and two NaTc2N2OF12 sheets oriented in the (0, 0, 1) direction. In each NaTc2N2OF12 sheet, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent TcOF5 octahedra. The corner-sharing octahedral tilt angles are 9°. There are four shorter (2.39 Å) and two longer (2.69 Å) Na–F bond lengths. Tc6+ is bonded to one O2- and five F1- atoms to form TcOF5 octahedra that share a cornercorner with one TcOF5 octahedra and corners with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Tc–O bond length is 1.86 Å. There are a spread of Tc–F bond distances ranging from 1.87–1.93 Å. N+0.20+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.35 Å. O2- is bonded in a linear geometry to two equivalent Tc6+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to one Na1+ and one N+0.20+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Tc6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Tc6+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Na1+ and one Tc6+ atom.

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Materials Data on Ni(CO)4 by Materials Project

Ni(CO)4 is Cubic alpha N2 structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ni(CO)4 clusters. Ni2+ is bonded in a distorted tetrahedral geometry to four C+1.50+ atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Ni–C bond length. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one Ni2+ and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.

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Materials Data on Se2NO6 by Materials Project

N2(SeO3)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules and eight SeO3 clusters. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom.

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Materials Data on TaN3O8 by Materials Project

(TaO8)2(N2)3 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of six ammonia molecules and two TaO8 clusters. In each TaO8 cluster, Ta5+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. All Ta–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ta5+ and one O2- atom.

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Materials Data on P by Materials Project

P is Cubic alpha N2-like structured and crystallizes in the orthorhombic Aem2 space group. The structure is zero-dimensional and consists of four p2 molecules. P is bonded in a single-bond geometry to one P atom. The P–P bond length is 1.90 Å.

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Materials Data on IrRhN5Cl7 by Materials Project

IrCl6RhNCl(N2)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four IrCl6 clusters, and four RhNCl clusters. In two of the IrCl6 clusters, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.28–2.32 Å. There are four 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In two of the IrCl6 clusters, Ir3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.29–2.32 Å. There are five 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. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir3+ atom. In each RhNCl cluster, Rh3+ is bonded in a distorted single-bond geometry to one N+0.20+ and one Cl1- atom. The Rh–N bond length is 1.70 Å. The Rh–Cl bond length is 2.61 Å. N+0.20+ is bonded in a single-bond geometry to one Rh3+ atom. Cl1- is bonded in a single-bond geometry to one Rh3+ atom.

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Materials Data on PNF6 by Materials Project

N2(PF6)2 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ammonia molecules and four PF6 clusters. In each PF6 cluster, P5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All P–F bond lengths are 1.63 Å. F1- is bonded in a single-bond geometry to one P5+ atom.

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Materials Data on Ni2N11Cl8 by Materials Project

NiCl4NiNCl4(N2)5 crystallizes in the orthorhombic Pmmm space group. The structure is one-dimensional and consists of four ammonia molecules; two triazane molecules; one NiCl4 cluster; and one NiNCl4 ribbon oriented in the (1, 0, 0) direction. In the NiCl4 cluster, Ni+2.50+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Ni–Cl bond lengths are 2.20 Å. Cl1- is bonded in a single-bond geometry to one Ni+2.50+ atom. In the NiNCl4 ribbon, Ni+2.50+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. All Ni–Cl bond lengths are 2.27 Å. N+0.27+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All N–Cl bond lengths are 2.14 Å. Cl1- is bonded in an L-shaped geometry to one Ni+2.50+ and one N+0.27+ atom.

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Materials Data on S2N3O8 by Materials Project

N2(NO)4(SO3)4 crystallizes in the monoclinic P2 space group. The structure is zero-dimensional and consists of four ammonia molecules, eight nitroxyl molecules, and eight sulfur trioxide molecules.

36 MATERIALS SCIENCE↗
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Materials Data on H3Se2NO6 by Materials Project

N2(H3(SeO3)2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one H3(SeO3)2 framework. In the H3(SeO3)2 framework, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.78 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mo2N3O4F5 by Materials Project

(Mo2O4F5)2(N2)3 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of twelve ammonia molecules and two Mo2O4F5 clusters. In each Mo2O4F5 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. There are two shorter (1.90 Å) and one longer (2.19 Å) Mo–F bond lengths. In the second Mo6+ site, Mo6+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MoO3F3 octahedra. The corner-sharing octahedral tilt angles are 2°. There is one shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. There are two shorter (1.90 Å) and one longer (2.18 Å) Mo–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Mo6+ atoms.

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