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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaNO by Materials Project

TaON is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to four equivalent N3- and three equivalent O2- atoms to form a mixture of distorted edge and corner-sharing TaN4O3 pentagonal bipyramids. There are a spread of Ta–N bond distances ranging from 2.07–2.18 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.18 Å. N3- is bonded to four equivalent Ta5+ atoms to form a mixture of distorted edge and corner-sharing NTa4 tetrahedra. O2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNO by Materials Project

TaON crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional and consists of one TaO ribbon oriented in the (0, 0, 1) direction and one Ta2N3O2 framework. In the TaO ribbon, Ta5+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ta–O bond lengths are 1.96 Å. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the Ta2N3O2 framework, Ta5+ is bonded to three equivalent N3- and two equivalent O2- atoms to form corner-sharing TaN3O2 trigonal bipyramids. All Ta–N bond lengths are 1.93 Å. Both Ta–O bond lengths are 1.96 Å. N3- is bonded in a linear geometry to two equivalent Ta5+ atoms. O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNO by Materials Project

TaON crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TaN4O2 octahedra. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Ta–N bond distances ranging from 1.93–2.22 Å. There are one shorter (1.93 Å) and one longer (2.36 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TaN3O3 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are one shorter (1.97 Å) and two longer (2.21 Å) Ta–N bond lengths. There is one shorter (1.94 Å) and two longer (1.99 Å) Ta–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2N3O by Materials Project

Ta2N3O crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.67- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent ON6O2 hexagonal bipyramids, edges with three equivalent TaN6 pentagonal pyramids, and faces with two equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.10 Å. N+2.67- is bonded in a distorted square co-planar geometry to four equivalent Ta5+ and two equivalent O2- atoms. Both N–O bond lengths are 2.72 Å. O2- is bonded to six equivalent N+2.67- and two equivalent O2- atoms to form ON6O2 hexagonal bipyramids that share corners with eight equivalent ON6O2 hexagonal bipyramids and edges with twelve equivalent TaN6 pentagonal pyramids. Both O–O bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗