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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NbNO by Materials Project

NbON is Brookite-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Nb5+ is bonded to three equivalent N3- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 10–37°. There are one shorter (1.95 Å) and two longer (2.09 Å) Nb–N bond lengths. There are two shorter (1.99 Å) and one longer (2.45 Å) Nb–O bond lengths. N3- is bonded in a distorted trigonal planar geometry to three equivalent Nb5+ atoms. O2- is bonded in a distorted T-shaped geometry to three equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNO by Materials Project

NbON crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are two shorter (2.05 Å) and one longer (2.17 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.96–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Nb–N bond distances ranging from 2.00–2.29 Å. There are one shorter (1.93 Å) and one longer (2.16 Å) Nb–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNO by Materials Project

NbON crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted NbN3O3 octahedra that share corners with four NbN3O3 octahedra and edges with four NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 4–25°. There are a spread of Nb–N bond distances ranging from 1.98–2.31 Å. There is one shorter (1.92 Å) and two longer (1.99 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 4–40°. There are a spread of Nb–N bond distances ranging from 1.90–2.22 Å. There are one shorter (1.97 Å) and one longer (2.44 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Nb–N bond distances ranging from 1.90–2.21 Å. There are one shorter (1.98 Å) and one longer (2.46 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form distorted NbN3O3 octahedra that share corners with four NbN4O2 octahedra and edges with four NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 3–25°. There are a spread of Nb–N bond distances ranging from 1.98–2.31 Å. There are a spread of Nb–O bond distances ranging from 1.92–2.00 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the third N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNO by Materials Project

NbON is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent N3- and three equivalent O2- atoms to form a mixture of distorted corner and edge-sharing NbN4O3 pentagonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.07–2.23 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.20 Å. N3- is bonded to four equivalent Nb5+ atoms to form a mixture of distorted corner and edge-sharing NNb4 tetrahedra. O2- is bonded in a 3-coordinate geometry to three equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNO by Materials Project

NbON is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing NbN4O3 pentagonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.06–2.21 Å. There are a spread of Nb–O bond distances ranging from 2.03–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing NbN4O3 pentagonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.07–2.18 Å. There are a spread of Nb–O bond distances ranging from 2.04–2.20 Å. In the third Nb5+ site, Nb5+ is bonded to three N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing NbN3O4 pentagonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.07–2.13 Å. There are a spread of Nb–O bond distances ranging from 1.98–2.27 Å. In the fourth Nb5+ site, Nb5+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing NbN4O3 pentagonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.10–2.19 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.20 Å. In the fifth Nb5+ site, Nb5+ is bonded to four N3- and three O2- atoms to form distorted NbN4O3 pentagonal bipyramids that share corners with three NbN3O4 pentagonal bipyramids and edges with six NbN4O3 pentagonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.05–2.22 Å. There are a spread of Nb–O bond distances ranging from 2.02–2.16 Å. In the sixth Nb5+ site, Nb5+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing NbN4O3 pentagonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.07–2.20 Å. There are a spread of Nb–O bond distances ranging from 2.03–2.22 Å. In the seventh Nb5+ site, Nb5+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing NbN4O3 pentagonal bipyramids. There are a spread of Nb–N bond distances ranging from 2.07–2.25 Å. There are a spread of Nb–O bond distances ranging from 2.02–2.21 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nb–N bond distances ranging from 1.95–2.34 Å. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted corner and edge-sharing NNb4 tetrahedra. In the second N3- site, N3- is bonded to four Nb5+ atoms to form distorted NNb4 tetrahedra that share corners with four NNb4 tetrahedra, an edgeedge with one ONb4 tetrahedra, and edges with three NNb4 tetrahedra. In the third N3- site, N3- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted corner and edge-sharing NNb4 tetrahedra. In the sixth N3- site, N3- is bonded to four Nb5+ atoms to form distorted NNb4 tetrahedra that share corners with two equivalent NNb4 tetrahedra, edges with two NNb4 tetrahedra, and edges with two equivalent ONb4 tetrahedra. In the seventh N3- site, N3- is bonded to four Nb5+ atoms to form distorted NNb4 tetrahedra that share corners with two equivalent NNb4 tetrahedra, corners with two equivalent ONb4 tetrahedra, and edges with four NNb4 tetrahedra. In the eighth N3- site, N3- is bonded to four Nb5+ atoms to form distorted NNb4 tetrahedra that share corners with two equivalent NNb4 tetrahedra, corners with two equivalent ONb4 tetrahedra, and edges with two NNb4 tetrahedra. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded to four Nb5+ atoms to form distorted ONb4 tetrahedra that share corners with four NNb4 tetrahedra and edges with three NNb4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10N11O by Materials Project

Nb10N11O crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–N bond distances ranging from 2.17–2.22 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form distorted NbN5O pentagonal pyramids that share corners with four NbN5O octahedra, edges with four NbN6 octahedra, and edges with six NbN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Nb–N bond distances ranging from 2.18–2.21 Å. The Nb–O bond length is 2.24 Å. In the third Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with six NbN6 pentagonal pyramids, edges with three NbN5O octahedra, and edges with six NbN6 pentagonal pyramids. There are a spread of Nb–N bond distances ranging from 2.14–2.22 Å. In the fourth Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form NbN5O octahedra that share corners with six NbN6 pentagonal pyramids, edges with three NbN5O octahedra, and edges with six NbN6 pentagonal pyramids. There are a spread of Nb–N bond distances ranging from 2.05–2.19 Å. The Nb–O bond length is 2.30 Å. In the fifth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form distorted NbN6 pentagonal pyramids that share corners with four NbN5O octahedra, edges with four NbN6 octahedra, and edges with six NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Nb–N bond distances ranging from 2.19–2.23 Å. In the sixth Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form distorted NbN5O pentagonal pyramids that share corners with four NbN6 octahedra, edges with four NbN6 octahedra, and edges with six NbN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.19 Å) and one longer (2.23 Å) Nb–N bond lengths. The Nb–O bond length is 2.25 Å. In the seventh Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form distorted NbN5O pentagonal pyramids that share corners with four NbN5O octahedra, edges with four NbN6 octahedra, and edges with six NbN5O pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Nb–N bond distances ranging from 2.18–2.22 Å. The Nb–O bond length is 2.26 Å. In the eighth Nb+3.50+ site, Nb+3.50+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing NbN5O octahedra. There are a spread of Nb–N bond distances ranging from 2.06–2.20 Å. The Nb–O bond length is 2.29 Å. In the ninth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. There are a spread of Nb–N bond distances ranging from 2.15–2.20 Å. In the tenth Nb+3.50+ site, Nb+3.50+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Nb–N bond distances ranging from 2.19–2.22 Å. There are eleven inequivalent N3- sites. In the first N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with twelve NNb5 square pyramids, an edgeedge with one ONb5 square pyramid, edges with four NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the second N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with two equivalent ONb5 square pyramids, corners with ten NNb5 square pyramids, an edgeedge with one ONb5 square pyramid, edges with four NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the third N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share a cornercorner with one ONb5 square pyramid, corners with eleven NNb5 square pyramids, edges with two equivalent ONb5 square pyramids, edges with three NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the fourth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with three equivalent ONb5 square pyramids, corners with nine NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the fifth N3- site, N3- is bonded to five Nb+3.50+ atoms to form a mixture of face, edge, and corner-sharing NNb5 square pyramids. In the sixth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with two equivalent ONb5 square pyramids, corners with ten NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the seventh N3- site, N3- is bonded to five Nb+3.50+ atoms to form a mixture of face, edge, and corner-sharing NNb5 square pyramids. In the eighth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share a cornercorner with one ONb5 square pyramid, corners with eleven NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the ninth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share a cornercorner with one ONb5 square pyramid, corners with eleven NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the tenth N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with two equivalent ONb5 square pyramids, corners with ten NNb5 square pyramids, an edgeedge with one ONb5 square pyramid, edges with four NNb5 square pyramids, and a faceface with one NNb5 square pyramid. In the eleventh N3- site, N3- is bonded to five Nb+3.50+ atoms to form NNb5 square pyramids that share corners with twelve NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one ONb5 square pyramid. O2- is bonded to five Nb+3.50+ atoms to form ONb5 square pyramids that share corners with twelve NNb5 square pyramids, edges with five NNb5 square pyramids, and a faceface with one NNb5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4NO3 by Materials Project

Nb4NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.04 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Nb–O bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.22 Å. There are one shorter (2.01 Å) and one longer (2.12 Å) Nb–O bond lengths. In the third Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal pyramidal geometry to one N3- and three O2- atoms. The Nb–N bond length is 2.12 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.10 Å. In the fourth Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.03 Å. There are one shorter (1.98 Å) and one longer (2.03 Å) Nb–O bond lengths. N3- is bonded in a distorted tetrahedral geometry to four Nb+2.25+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbN3O8 by Materials Project

(NbO8)2(N2)3 crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of six ammonia molecules and two NbO8 clusters. In each NbO8 cluster, Nb5+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are four shorter (2.07 Å) and four longer (2.08 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom. The O–O bond length is 1.38 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5(NO)2 by Materials Project

Nb5(NO)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to two N3- and three O2- atoms to form NbN2O3 square pyramids that share corners with six NbN2O3 square pyramids and edges with seven NbN3O2 square pyramids. There are one shorter (2.21 Å) and one longer (2.32 Å) Nb–N bond lengths. There are two shorter (2.23 Å) and one longer (2.41 Å) Nb–O bond lengths. In the second Nb2+ site, Nb2+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.13 Å) and one longer (2.21 Å) Nb–N bond lengths. There are one shorter (2.30 Å) and one longer (2.72 Å) Nb–O bond lengths. In the third Nb2+ site, Nb2+ is bonded to three N3- and two O2- atoms to form NbN3O2 square pyramids that share corners with six NbN3O2 square pyramids and edges with seven NbN2O3 square pyramids. There are two shorter (2.21 Å) and one longer (2.25 Å) Nb–N bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Nb–O bond lengths. In the fourth Nb2+ site, Nb2+ is bonded to three N3- and two O2- atoms to form a mixture of edge and corner-sharing NbN3O2 square pyramids. All Nb–N bond lengths are 2.22 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Nb–O bond lengths. In the fifth Nb2+ site, Nb2+ is bonded to two N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing NbN2O3 square pyramids. There are one shorter (2.18 Å) and one longer (2.33 Å) Nb–N bond lengths. There are one shorter (2.22 Å) and two longer (2.23 Å) Nb–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb2+ atoms to form distorted NNb6 octahedra that share a cornercorner with one ONb6 octahedra, corners with three NNb6 octahedra, edges with three equivalent NNb6 octahedra, and edges with three equivalent ONb6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. In the second N3- site, N3- is bonded to six Nb2+ atoms to form NNb6 octahedra that share a cornercorner with one ONb6 octahedra, corners with three NNb6 octahedra, edges with three equivalent NNb6 octahedra, and edges with three equivalent ONb6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Nb2+ atoms to form ONb6 octahedra that share corners with two NNb6 octahedra, corners with two equivalent ONb6 octahedra, and edges with six NNb6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to six Nb2+ atoms.

36 MATERIALS SCIENCE↗