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Ta2N is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ta2N sheet oriented in the (0, 0, 1) direction. Ta is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Ta–N bond lengths are 2.18 Å. N is bonded to six equivalent Ta atoms to form edge-sharing NTa6 octahedra.
TaN crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ta–N bond lengths are 2.05 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.18 Å. N3- is bonded to five Ta3+ atoms to form a mixture of distorted corner and edge-sharing NTa5 trigonal bipyramids.
TaN is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge, corner, and face-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.24 Å. N3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted edge, corner, and face-sharing NTa6 pentagonal pyramids.
TaN crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Ta–N bond lengths are 2.63 Å. In the second Ta3+ site, Ta3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.11 Å. N3- is bonded to six Ta3+ atoms to form a mixture of distorted corner, edge, and face-sharing NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
Ta5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.19 Å) and two longer (2.21 Å) Ta–N bond lengths. In the second Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. All Ta–N bond lengths are 2.15 Å. N3- is bonded to five Ta+3.60+ atoms to form a mixture of edge, face, and corner-sharing NTa5 square pyramids.
TaN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–N bond lengths are 2.21 Å. N3- is bonded to six equivalent Ta3+ atoms to form a mixture of edge and corner-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Ta3N5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of Ta–N bond distances ranging from 2.06–2.15 Å. In the second Ta5+ site, Ta5+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Ta–N bond distances ranging from 1.96–2.27 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the second N3- site, N3- is bonded to four Ta5+ atoms to form a mixture of distorted edge and corner-sharing NTa4 trigonal pyramids. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Ta5+ atoms.
Ta5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Ta–N bond lengths are 2.25 Å. In the second Ta+3.60+ site, Ta+3.60+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. There are two shorter (2.17 Å) and four longer (2.27 Å) Ta–N bond lengths. N3- is bonded in a 5-coordinate geometry to five Ta+3.60+ atoms.
TaN crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta3+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing TaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are four shorter (2.20 Å) and two longer (2.68 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted face, edge, and corner-sharing NTa6 pentagonal pyramids. In the second N3- site, N3- is bonded in a hexagonal planar geometry to six equivalent Ta3+ atoms.
TaN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent N3- atoms to form a mixture of edge, face, and corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ta–N bond lengths are 2.24 Å. N3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted edge and corner-sharing NTa6 pentagonal pyramids.
TaN2 is Ilmenite-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six equivalent N+2.50- atoms. All Ta–N bond lengths are 2.16 Å. N+2.50- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and one N+2.50- atom. The N–N bond length is 1.40 Å.
TaN is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ta–N bond lengths are 2.39 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Ta3+ atoms.
TaN is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta3+ is bonded to four equivalent N3- atoms to form corner-sharing TaN4 tetrahedra. All Ta–N bond lengths are 2.06 Å. N3- is bonded to four equivalent Ta3+ atoms to form corner-sharing NTa4 tetrahedra.
TaN2 is Ilmenite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.50- atoms to form distorted edge-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.16 Å. N+2.50- is bonded in a 4-coordinate geometry to three equivalent Ta5+ and one N+2.50- atom. The N–N bond length is 1.41 Å.
TaN2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.50- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent NN8 hexagonal bipyramids, edges with three equivalent TaN6 pentagonal pyramids, and faces with two equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.11 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to eight N+2.50- atoms to form NN8 hexagonal bipyramids that share corners with eight equivalent NN8 hexagonal bipyramids and edges with twelve equivalent TaN6 pentagonal pyramids. There are six shorter (2.73 Å) and two longer (2.80 Å) N–N bond lengths. In the second N+2.50- site, N+2.50- is bonded in a square co-planar geometry to four equivalent Ta5+ and two equivalent N+2.50- atoms.
Ta4N3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.16 Å) and two longer (2.20 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form a mixture of corner and edge-sharing TaN5 square pyramids. There are four shorter (2.21 Å) and one longer (2.27 Å) Ta–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to six Ta atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second N site, N is bonded to six Ta atoms to form a mixture of corner and edge-sharing NTa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
Ta3N5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.06–2.31 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.05–2.28 Å. In the third Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.08–2.25 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Ta5+ atoms. In the second N3- site, N3- is bonded to four Ta5+ atoms to form distorted NTa4 tetrahedra that share corners with two equivalent NTa4 tetrahedra, corners with five equivalent NTa5 trigonal bipyramids, and an edgeedge with one NTa5 trigonal bipyramid. In the third N3- site, N3- is bonded in a 5-coordinate geometry to five Ta5+ atoms. In the fourth N3- site, N3- is bonded to five Ta5+ atoms to form distorted NTa5 trigonal bipyramids that share corners with five equivalent NTa4 tetrahedra, an edgeedge with one NTa4 tetrahedra, and edges with two equivalent NTa5 trigonal bipyramids. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to five Ta5+ atoms.
Ta3N is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ta atoms to form TaTa12 cuboctahedra that share corners with six equivalent TaTa12 cuboctahedra, corners with twelve equivalent NTa6 octahedra, edges with six equivalent TaTa12 cuboctahedra, faces with six equivalent TaTa12 cuboctahedra, and faces with two equivalent NTa6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are six shorter (3.01 Å) and six longer (3.03 Å) Ta–Ta bond lengths. In the second Ta site, Ta is bonded in a distorted T-shaped geometry to three equivalent Ta and three equivalent N atoms. All Ta–N bond lengths are 2.19 Å. N is bonded to six equivalent Ta atoms to form NTa6 octahedra that share corners with twelve equivalent TaTa12 cuboctahedra, edges with six equivalent NTa6 octahedra, and faces with two equivalent TaTa12 cuboctahedra.