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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ta3N5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3N by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaN2 by Materials Project

TaN2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.50- atoms to form corner-sharing TaN6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ta–N bond lengths are 2.10 Å. N+2.50- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗