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NW1 is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. W3+ is bonded to four equivalent N3- atoms to form corner-sharing WN4 tetrahedra. All W–N bond lengths are 2.02 Å. N3- is bonded to four equivalent W3+ atoms to form corner-sharing NW4 tetrahedra.
NW1 is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–N bond lengths are 2.18 Å. N3- is bonded to six equivalent W3+ atoms to form a mixture of edge and corner-sharing NW6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
W3N4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. W4+ is bonded to six N3- atoms to form a mixture of corner and edge-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–N bond lengths are 2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent W4+ atoms to form corner-sharing NW6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded in a square co-planar geometry to four equivalent W4+ atoms.
WN2 is Low Tridymite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There is three shorter (1.86 Å) and one longer (1.87 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
WN2 is quartz (alpha) structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. W6+ is bonded to four equivalent N3- atoms to form corner-sharing WN4 tetrahedra. All W–N bond lengths are 1.86 Å. N3- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.
WN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–1.89 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–1.89 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–1.88 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two W6+ atoms.
WN2 is Fluorite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. W6+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. There are six shorter (2.11 Å) and two longer (2.26 Å) W–N bond lengths. N3- is bonded to four equivalent W6+ atoms to form a mixture of distorted corner and edge-sharing NW4 tetrahedra.
NW1 is Boron Nitride structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. W3+ is bonded in a rectangular see-saw-like geometry to four equivalent N3- atoms. There are one shorter (2.00 Å) and three longer (2.08 Å) W–N bond lengths. N3- is bonded in a rectangular see-saw-like geometry to four equivalent W3+ atoms.
WN2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. W6+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.01 Å) and two longer (2.08 Å) W–N bond lengths. N3- is bonded in a distorted trigonal planar geometry to three equivalent W6+ atoms.
NW1 is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing WN6 pentagonal pyramids. All W–N bond lengths are 2.21 Å. N3- is bonded to six equivalent W3+ atoms to form a mixture of distorted corner, edge, and face-sharing NW6 pentagonal pyramids.
WN2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. W6+ is bonded to six equivalent N3- atoms to form distorted edge-sharing WN6 pentagonal pyramids. All W–N bond lengths are 2.10 Å. N3- is bonded in a rectangular see-saw-like geometry to three equivalent W6+ and one N3- atom. The N–N bond length is 1.42 Å.
NW1 is Tungsten Carbide-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. W3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing WN6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–N bond distances ranging from 2.16–2.33 Å. N3- is bonded to six equivalent W3+ atoms to form a mixture of distorted edge and corner-sharing NW6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°.
WN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. W6+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing WN6 pentagonal pyramids. There are a spread of W–N bond distances ranging from 1.90–2.14 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent W6+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent W6+ atoms.
W2N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two W2N3 sheets oriented in the (0, 0, 1) direction. W+4.50+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.02 Å) and three longer (2.24 Å) W–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent W+4.50+ atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent W+4.50+ atoms.
W2N3 is Corundum-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing WN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–45°. There are a spread of W–N bond distances ranging from 2.10–2.13 Å. In the second W+4.50+ site, W+4.50+ is bonded to six N3- atoms to form a mixture of distorted edge, face, and corner-sharing WN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–N bond distances ranging from 2.07–2.10 Å. In the third W+4.50+ site, W+4.50+ is bonded to six N3- atoms to form a mixture of edge, face, and corner-sharing WN6 octahedra. There are a spread of W–N bond distances ranging from 1.99–2.13 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms. In the fourth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four W+4.50+ atoms.