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At least 235 records · Page 13
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DOE OSTI2020

Materials Data on Rb8NO3 by Materials Project

Rb8NO3 is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to one N2- and three equivalent O2- atoms to form a mixture of corner and edge-sharing RbNO3 tetrahedra. The Rb–N bond length is 3.04 Å. All Rb–O bond lengths are 2.99 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.

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Materials Data on Rb8N3O by Materials Project

Rb8N3O is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to three equivalent N2- and one O2- atom to form a mixture of corner and edge-sharing RbN3O tetrahedra. All Rb–N bond lengths are 3.08 Å. The Rb–O bond length is 3.07 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.

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Materials Data on Na8N3O by Materials Project

Na8N3O is Fluorite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to three equivalent N2- and one O2- atom to form a mixture of edge and corner-sharing NaN3O tetrahedra. All Na–N bond lengths are 2.53 Å. The Na–O bond length is 2.45 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.

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Materials Data on CdCN2 by Materials Project

CdCN2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three methane molecules; three Cd sheets oriented in the (0, 0, 1) direction; and three N2 sheets oriented in the (0, 0, 1) direction. In each Cd sheet, Cd2+ is bonded in a hexagonal planar geometry to six equivalent Cd2+ atoms. All Cd–Cd bond lengths are 2.54 Å. In each N2 sheet, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- atoms. All N–N bond lengths are 1.64 Å.

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Materials Data on HgN2Cl4O by Materials Project

HgNCl2NClClO crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of four chloramine molecules, two ClO clusters, and two HgNCl2 clusters. In each ClO cluster, O2- is bonded in a water-like geometry to two equivalent Cl1- atoms. Both O–Cl bond lengths are 1.81 Å. Cl1- is bonded in an L-shaped geometry to two equivalent O2- atoms. In each HgNCl2 cluster, Hg2+ is bonded in a distorted bent 150 degrees geometry to two equivalent Cl1- atoms. Both Hg–Cl bond lengths are 3.59 Å. N2+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.70 Å. Cl1- is bonded in a single-bond geometry to one Hg2+ and one N2+ atom.

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Materials Data on H3NCl by Materials Project

NH3Cl crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of two NH3Cl frameworks. N2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. All N–H bond lengths are 1.06 Å. H1+ is bonded in a single-bond geometry to one N2- and one Cl1- atom. The H–Cl bond length is 2.03 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms.

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Materials Data on S3N by Materials Project

NS3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrogen sulfide molecules and eight NS2 clusters. In each NS2 cluster, N2- is bonded in a bent 150 degrees geometry to two equivalent S+0.67+ atoms. Both N–S bond lengths are 1.62 Å. S+0.67+ is bonded in a single-bond geometry to one N2- atom.

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Materials Data on PdN by Materials Project

PdN is Boron Nitride structured and crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PdN sheets oriented in the (0, 0, 1) direction. Pd2+ is bonded in a trigonal planar geometry to three equivalent N2- atoms. There is two shorter (1.92 Å) and one longer (2.02 Å) Pd–N bond length. N2- is bonded in a trigonal planar geometry to three equivalent Pd2+ atoms.

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Materials Data on CaN by Materials Project

CaN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N2- atoms to form a mixture of edge and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.51 Å. N2- is bonded to six equivalent Ca2+ atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on CuBr4(NO)2 by Materials Project

Cu(OBr)2N2(Br)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is one-dimensional and consists of four hydrobromic acid molecules; two Cu(OBr)2 ribbons oriented in the (0, 0, 1) direction; and two N2 ribbons oriented in the (0, 0, 1) direction. In each Cu(OBr)2 ribbon, Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent Br2+ atoms. Both O–Br bond lengths are 2.09 Å. Br2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. In each N2 ribbon, N3- is bonded in a linear geometry to two equivalent N3- atoms. Both N–N bond lengths are 3.08 Å.

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Materials Data on Li4NO by Materials Project

Li4NO is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to two equivalent N2- and two equivalent O2- atoms to form a mixture of corner and edge-sharing LiN2O2 tetrahedra. Both Li–N bond lengths are 2.11 Å. Both Li–O bond lengths are 2.03 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Li1+ atoms.

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Materials Data on TeMo6(NO6)4 by Materials Project

Mo6Te(NO11)2N2O2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight ammonia molecules; four hydrogen peroxide molecules; and two Mo6Te(NO11)2 ribbons oriented in the (0, 0, 1) direction. In each Mo6Te(NO11)2 ribbon, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.12 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.42 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share a cornercorner with one TeO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mo–O bond distances ranging from 1.71–2.02 Å. N2+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.17 Å. Te4+ is bonded to six O2- atoms to form distorted TeO6 octahedra that share corners with two equivalent MoO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.91–2.02 Å. There are eleven 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 2-coordinate geometry to one Mo6+ and one N2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.

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Materials Data on Rb2S2NO6 by Materials Project

Rb2NS2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.49 Å. N2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. Both N–S bond lengths are 1.69 Å. S6+ is bonded to one N2- and three O2- atoms to form corner-sharing SNO3 tetrahedra. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.

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Materials Data on C(N2O)2 by Materials Project

CN2N2O2 crystallizes in the orthorhombic Fdd2 space group. The structure is one-dimensional and consists of sixteen methanediamine molecules; sixteen N2 ribbons oriented in the (1, 0, 0) direction; and twenty-four O2 ribbons oriented in the (1, 0, 0) direction. In each N2 ribbon, there are two inequivalent N sites. In the first N site, N is bonded in a T-shaped geometry to three N atoms. There is one shorter (1.29 Å) and two longer (1.65 Å) N–N bond length. In the second N site, N is bonded in a distorted T-shaped geometry to three N atoms. Both N–N bond lengths are 1.65 Å. In eight of the O2 ribbons, O2- is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There is two shorter (1.65 Å) and one longer (2.25 Å) O–O bond length. In sixteen of the O2 ribbons, O2- is bonded in a distorted linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.65 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 zero-dimensional and consists of four ammonia molecules, two cobalt molecules, and two Ag(NO2)4 clusters. In each Ag(NO2)4 cluster, Ag1+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Ag–O bond lengths are 2.54 Å. N2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N2+ atom.

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Materials Data on Na4NO by Materials Project

Na4NO is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to two equivalent N2- and two equivalent O2- atoms to form a mixture of edge and corner-sharing NaN2O2 tetrahedra. Both Na–N bond lengths are 2.53 Å. Both Na–O bond lengths are 2.45 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Na1+ atoms.

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Materials Data on K4NO by Materials Project

K4NO is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to two equivalent N2- and two equivalent O2- atoms to form a mixture of edge and corner-sharing KN2O2 tetrahedra. Both K–N bond lengths are 2.92 Å. Both K–O bond lengths are 2.84 Å. N2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms.

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Materials Data on ThN2 by Materials Project

ThN2 is Fluorite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight equivalent N2- atoms. There are six shorter (2.46 Å) and two longer (2.47 Å) Th–N bond lengths. N2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing NTh4 tetrahedra.

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