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12 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on IrN2 by Materials Project

IrN2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ir4+ is bonded to six equivalent N2- atoms to form IrN6 octahedra that share corners with eight equivalent IrN6 octahedra, corners with six equivalent NIr3N tetrahedra, and edges with two equivalent IrN6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two shorter (2.08 Å) and four longer (2.11 Å) Ir–N bond lengths. N2- is bonded to three equivalent Ir4+ and one N2- atom to form distorted NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen equivalent NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. The N–N bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN2 by Materials Project

IrN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six N2- atoms to form IrN6 octahedra that share corners with eight equivalent IrN6 octahedra, corners with six NIr3N tetrahedra, and edges with two equivalent IrN6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Ir–N bond distances ranging from 2.05–2.13 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to three equivalent Ir4+ and one N2- atom to form distorted NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. The N–N bond length is 1.43 Å. In the second N2- site, N2- is bonded to three equivalent Ir4+ and one N2- atom to form NIr3N tetrahedra that share corners with three equivalent IrN6 octahedra, corners with thirteen NIr3N tetrahedra, and an edgeedge with one NIr3N tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN by Materials Project

IrN crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ir3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ir–N bond lengths are 2.04 Å. N3- is bonded in a 4-coordinate geometry to four equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN by Materials Project

IrN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing IrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ir–N bond lengths are 2.20 Å. N3- is bonded to six equivalent Ir3+ atoms to form a mixture of edge and corner-sharing NIr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN by Materials Project

IrN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ir3+ is bonded to four equivalent N3- atoms to form corner-sharing IrN4 tetrahedra. All Ir–N bond lengths are 2.01 Å. N3- is bonded to four equivalent Ir3+ atoms to form corner-sharing NIr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN by Materials Project

IrN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ir–N bond lengths are 2.39 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN by Materials Project

IrN is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ir3+ is bonded to six equivalent N3- atoms to form a mixture of distorted face, edge, and corner-sharing IrN6 pentagonal pyramids. All Ir–N bond lengths are 2.27 Å. N3- is bonded in a 6-coordinate geometry to six equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN by Materials Project

IrN crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ir3+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Ir–N bond lengths are 2.05 Å. N3- is bonded in a square co-planar geometry to four equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrN by Materials Project

IrN is Boron Nitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ir3+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are three shorter (2.04 Å) and one longer (2.10 Å) Ir–N bond lengths. N3- is bonded in a rectangular see-saw-like geometry to four equivalent Ir3+ atoms.

36 MATERIALS SCIENCE↗