Materials Data on Nb10N11O by Materials Project

Abstract

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.