DOE OSTI2020
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.