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At least 865 records · Page 48
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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaN by Materials Project

BaN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent N2- atoms to form a mixture of edge and corner-sharing BaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.86 Å. N2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing NBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VNCl3 by Materials Project

VNCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V5+ is bonded to six equivalent Cl1- atoms to form face-sharing VCl6 octahedra. All V–Cl bond lengths are 2.38 Å. N2- is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All N–Cl bond lengths are 3.66 Å. Cl1- is bonded in a distorted L-shaped geometry to two equivalent V5+ and two equivalent N2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuNCl3 by Materials Project

AuNCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AuNCl3 clusters. Au5+ is bonded in a rectangular see-saw-like geometry to one N2- and three Cl1- atoms. The Au–N bond length is 1.93 Å. There are two shorter (2.31 Å) and one longer (2.35 Å) Au–Cl bond lengths. N2- is bonded in a single-bond geometry to one Au5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2S2NO6 by Materials Project

K2NS2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.31 Å. N2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. Both N–S bond lengths are 1.68 Å. S6+ is bonded to one N2- and three O2- atoms to form corner-sharing SNO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3N4 by Materials Project

C3N4 crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of three hydrogen cyanide molecules and one N2 ribbon oriented in the (0, 1, 0) direction. In the N2 ribbon, N3- is bonded in a distorted linear geometry to two equivalent N3- atoms. Both N–N bond lengths are 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S7N by Materials Project

NS2(S)5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty hydrogen sulfide molecules and four NS2 clusters. In each NS2 cluster, N2- is bonded in a bent 150 degrees geometry to two equivalent S+0.29+ atoms. Both N–S bond lengths are 1.61 Å. S+0.29+ is bonded in a single-bond geometry to one N2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN4Cl(O2F)2 by Materials Project

Cr(NF)2N2ClO4 is Iron carbide-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ClO4 clusters, and four Cr(NF)2 clusters. In each ClO4 cluster, there are two 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 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each Cr(NF)2 cluster, Cr3+ is bonded in a distorted see-saw-like geometry to two equivalent N2+ and two equivalent F1- atoms. Both Cr–N bond lengths are 1.91 Å. Both Cr–F bond lengths are 1.79 Å. N2+ is bonded in a single-bond geometry to one Cr3+ atom. F1- is bonded in a single-bond geometry to one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrN by Materials Project

SrN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N2- atoms to form a mixture of corner and edge-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–N bond lengths are 2.69 Å. N2- is bonded to six equivalent Sr2+ atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeN2Cl5O by Materials Project

FeN2OCl5 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four FeN2OCl5 clusters. Fe3+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Fe–O bond length is 1.85 Å. There are a spread of Fe–Cl bond distances ranging from 2.23–2.39 Å. N2+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.48 Å. O2- is bonded in a distorted single-bond geometry to one Fe3+ and three Cl1- atoms. There are two shorter (2.31 Å) and one longer (2.56 Å) O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent N2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Fe3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrN by Materials Project

SrN is Halite, Rock Salt structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N2- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sr–N bond distances ranging from 2.68–2.77 Å. N2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗