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At least 163 records · Page 9
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DOE OSTI2020

Materials Data on H3NCl by Materials Project

NH3Cl is Copper structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four NH3Cl clusters. N2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ and one Cl1- atom. All N–H bond lengths are 1.02 Å. The N–Cl bond length is 2.46 Å. H1+ is bonded in a single-bond geometry to one N2- atom. Cl1- is bonded in a linear geometry to one N2- and one Cl1- atom. The Cl–Cl bond length is 2.24 Å.

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DOE OSTI2020

Materials Data on IrN2 by Materials Project

IrN2 is Corundum-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent N2- atoms to form distorted edge-sharing IrN6 pentagonal pyramids. All Ir–N bond lengths are 2.18 Å. N2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ir4+ and one N2- atom. The N–N bond length is 1.26 Å.

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Materials Data on HfN2 by Materials Project

HfN2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hf4+ is bonded in a 6-coordinate geometry to six equivalent N2- atoms. All Hf–N bond lengths are 2.23 Å. N2- is bonded in a 4-coordinate geometry to three equivalent Hf4+ and one N2- atom. The N–N bond length is 1.44 Å.

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Materials Data on CsRbN by Materials Project

CsRbN is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to four equivalent N2- atoms to form CsN4 tetrahedra that share corners with four equivalent RbN4 tetrahedra, corners with twelve equivalent CsN4 tetrahedra, and edges with six equivalent RbN4 tetrahedra. All Cs–N bond lengths are 3.19 Å. Rb1+ is bonded to four equivalent N2- atoms to form RbN4 tetrahedra that share corners with four equivalent CsN4 tetrahedra, corners with twelve equivalent RbN4 tetrahedra, and edges with six equivalent CsN4 tetrahedra. All Rb–N bond lengths are 3.19 Å. N2- is bonded in a body-centered cubic geometry to four equivalent Cs1+ and four equivalent Rb1+ atoms.

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DOE OSTI2020

Materials Data on CN2 by Materials Project

CN2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. C4+ is bonded to four equivalent N2- atoms to form corner-sharing CN4 tetrahedra. All C–N bond lengths are 1.49 Å. N2- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one N2- atom. The N–N bond length is 1.34 Å.

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Materials Data on HfN2 by Materials Project

HfN2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf4+ is bonded in a 6-coordinate geometry to six equivalent N2- atoms. All Hf–N bond lengths are 2.22 Å. N2- is bonded in a 4-coordinate geometry to three equivalent Hf4+ and one N2- atom. The N–N bond length is 1.43 Å.

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DOE OSTI2020

Materials Data on IrN2 by Materials Project

IrN2 is Corundum-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent N2- atoms to form distorted edge-sharing IrN6 pentagonal pyramids. All Ir–N bond lengths are 2.18 Å. N2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ir4+ and one N2- atom. The N–N bond length is 1.25 Å.

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Materials Data on Li2CaN2 by Materials Project

Li2CaN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N2- atoms to form LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are one shorter (2.08 Å) and three longer (2.14 Å) Li–N bond lengths. Ca2+ is bonded to six equivalent N2- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Ca–N bond lengths are 2.49 Å. N2- is bonded to four equivalent Li1+ and three equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NLi4Ca3 pentagonal bipyramids.

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Materials Data on IrN2 by Materials Project

IrN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent N2- atoms to form IrN6 octahedra that share corners with twelve equivalent IrN6 octahedra and corners with six equivalent NIr3N tetrahedra. The corner-sharing octahedral tilt angles are 71°. All Ir–N bond lengths are 2.11 Å. N2- is bonded to three equivalent Ir4+ and one N2- atom to form NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra and corners with fifteen equivalent NIr3N tetrahedra. The corner-sharing octahedral tilt angles are 70°. The N–N bond length is 1.39 Å.

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Materials Data on CoAg(N3O4)2 by Materials Project

CoAg(NO2)4N2 crystallizes in the tetragonal P4/nnc space group. The structure is two-dimensional and consists of four ammonia molecules and two CoAg(NO2)4 sheets oriented in the (0, 0, 1) direction. In each CoAg(NO2)4 sheet, Co3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Co–O bond lengths are 2.30 Å. Ag1+ is bonded in a square co-planar geometry to four equivalent N2+ atoms. All Ag–N bond lengths are 2.30 Å. N2+ is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two equivalent O2- atoms. Both N–O bond lengths are 1.25 Å. O2- is bonded in a distorted L-shaped geometry to one Co3+ and one N2+ atom.

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Materials Data on As4HN2(ClO3)2 by Materials Project

(N2)2H2(As2O3)4(Cl2)2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of two hydrochloric acid molecules; one hydrogen molecule; two As2O3 sheets oriented in the (0, 0, 1) direction; and one N2 sheet oriented in the (0, 0, 1) direction. In each As2O3 sheet, As+4.50+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.81 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent As+4.50+ atoms. In the N2 sheet, N+2.50- is bonded in a distorted trigonal planar geometry to three equivalent N+2.50- atoms. All N–N bond lengths are 3.08 Å.

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Materials Data on IrCSN6(ClO4)2 by Materials Project

IrNCNS(N2)2(ClO4)2 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four thiocyanic acid molecules, eight ClO4 clusters, and four IrN clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each IrN cluster, Ir4+ is bonded in a distorted single-bond geometry to one N2+ atom. The Ir–N bond length is 1.72 Å. N2+ is bonded in a single-bond geometry to one Ir4+ atom.

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DOE OSTI2020

Materials Data on GaN2OF5 by Materials Project

GaN2OF5 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two GaN2OF5 sheets oriented in the (0, 1, 0) direction. Ga3+ is bonded in a distorted trigonal bipyramidal geometry to one O2- and four F1- atoms. The Ga–O bond length is 1.88 Å. There is two shorter (1.86 Å) and two longer (1.97 Å) Ga–F bond length. N2+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.69 Å) and one longer (1.92 Å) N–F bond length. O2- is bonded in a T-shaped geometry to one Ga3+ and two equivalent F1- atoms. Both O–F bond lengths are 1.81 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent N2+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Ga3+ and one N2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one O2- atom.

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DOE OSTI2020

Materials Data on Hg2Br2N by Materials Project

Hg2NBr2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five Br1- atoms to form corner-sharing HgBr5 trigonal bipyramids. There are a spread of Hg–Br bond distances ranging from 2.62–3.11 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.62 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N2- and four Br1- atoms. Both Hg–N bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.25–3.62 Å. N2- is bonded in a trigonal planar geometry to three Hg2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to eight Hg2+ atoms to form distorted corner-sharing BrHg8 hexagonal bipyramids. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Hg2+ atoms.

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DOE OSTI2020

Materials Data on Cu(BrN3)2 by Materials Project

CuN6(Br)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight hydrobromic acid molecules and one CuN6 framework. In the CuN6 framework, Cu2+ is bonded in an octahedral geometry to six equivalent N2- atoms. All Cu–N bond lengths are 2.81 Å. N2- is bonded in a 5-coordinate geometry to one Cu2+ and four equivalent N2- atoms. All N–N bond lengths are 1.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2N3 by Materials Project

Dy2N3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing DyN6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Dy–N bond lengths are 2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing DyN6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Dy–N bond distances ranging from 2.33–2.40 Å. N2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing NDy4 tetrahedra.

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Materials Data on HfN2 by Materials Project

HfN2 is Pyrite-like structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N2- atoms to form HfN6 octahedra that share corners with twelve equivalent HfN6 octahedra and corners with six equivalent NHf3N tetrahedra. The corner-sharing octahedral tilt angles are 70°. All Hf–N bond lengths are 2.21 Å. N2- is bonded to three equivalent Hf4+ and one N2- atom to form NHf3N tetrahedra that share corners with three equivalent HfN6 octahedra and corners with fifteen equivalent NHf3N tetrahedra. The corner-sharing octahedral tilt angles are 71°. The N–N bond length is 1.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2N3 by Materials Project

Lu2N3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing LuN6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Lu–N bond lengths are 2.29 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing LuN6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Lu–N bond distances ranging from 2.24–2.32 Å. N2- is bonded to four Lu3+ atoms to form a mixture of distorted edge and corner-sharing NLu4 tetrahedra.

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