Materials Data on NbNO by Materials Project

Abstract

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.