Title: Materials Data on Nb27N37O3 by Materials Project

Abstract

Nb27N37O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing NbN5O octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Nb–N bond distances ranging from 1.89–2.48 Å. The Nb–O bond length is 2.28 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to four N3- and two equivalent O2- atoms to form NbN4O2 octahedra that share corners with four NbN5O octahedra and an edgeedge with one NbN6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Nb–N bond distances ranging from 1.94–2.22 Å. Both Nb–O bond lengths are 2.12 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Nb–N bond distances ranging from 2.09–2.34 Å. In the fourth Nb+4.33+ site, Nb+4.33+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing NbN5O octahedra. Themore » corner-sharing octahedra tilt angles range from 3–24°. There are a spread of Nb–N bond distances ranging from 1.98–2.17 Å. The Nb–O bond length is 2.55 Å. In the fifth Nb+4.33+ site, Nb+4.33+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Nb–N bond distances ranging from 1.94–2.19 Å. There are one shorter (2.12 Å) and one longer (2.16 Å) Nb–O bond lengths. In the sixth Nb+4.33+ site, Nb+4.33+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 1.86–2.15 Å. The Nb–O bond length is 2.23 Å. In the seventh Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with four NbN6 octahedra and edges with nine NbN5O octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Nb–N bond distances ranging from 2.12–2.29 Å. In the eighth Nb+4.33+ site, Nb+4.33+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Nb–N bond distances ranging from 2.02–2.23 Å. Both Nb–O bond lengths are 2.12 Å. In the ninth Nb+4.33+ site, Nb+4.33+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing NbN5O octahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Nb–N bond distances ranging from 1.93–2.23 Å. The Nb–O bond length is 2.27 Å. In the tenth Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Nb–N bond distances ranging from 1.99–2.57 Å. In the eleventh Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Nb–N bond distances ranging from 1.93–2.46 Å. In the twelfth Nb+4.33+ site, Nb+4.33+ is bonded to five N3- and one O2- atom to form distorted NbN5O octahedra that share corners with five NbN5O octahedra and edges with eight NbN6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Nb–N bond distances ranging from 1.90–2.50 Å. The Nb–O bond length is 2.22 Å. In the thirteenth Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Nb–N bond distances ranging from 2.13–2.29 Å. In the fourteenth Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Nb–N bond distances ranging from 2.05–2.23 Å. In the fifteenth Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Nb–N bond distances ranging from 1.96–2.45 Å. In the sixteenth Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Nb–N bond distances ranging from 1.92–2.38 Å. In the seventeenth Nb+4.33+ site, Nb+4.33+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Nb–N bond distances ranging from 1.86–2.54 Å. In the eighteenth Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Nb–N bond distances ranging from 1.99–2.41 Å. In the nineteenth Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–N bond distances ranging from 2.01–2.34 Å. In the twentieth Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with four NbN4O2 octahedra and edges with seven NbN6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Nb–N bond distances ranging from 2.12–2.32 Å. In the twenty-first Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Nb–N bond distances ranging from 2.05–2.23 Å. In the twenty-second Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Nb–N bond distances ranging from 2.07–2.24 Å. In the twenty-third Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Nb–N bond distances ranging from 2.12–2.20 Å. In the twenty-fourth Nb+4.33+ site, Nb+4.33+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Nb–N bond distances ranging from 1.85–2.55 Å. The Nb–O bond length is 2.27 Å. In the twenty-fifth Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Nb–N bond distances ranging from 1.96–2.45 Å. In the twenty-sixth Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Nb–N bond distances ranging from 1.98–2.44 Å. In the twenty-seventh Nb+4.33+ site, Nb+4.33+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Nb–N bond distances ranging from 2.12–2.23 Å. There are thirty-seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb+4.33+ atoms. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the third N3- site, N3- is bonded in a see-saw-like geometry to four Nb+4.33+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Nb+4.33+ atoms. In the fifth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the sixth N3- site, N3- is bonded in a T-shaped geometry to three Nb+4.33+ atoms. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the eighth N3- site, N3- is bonded in a distorted water-like geometry to two Nb+4.33+ atoms. In the ninth N3- site, N3- is bonded to five Nb+4.33+ atoms to form NNb5 square pyramids that share corners with four NNb5 square pyramids, edges with five NNb5 square pyramids, and edges with two equivalent NNb4 trigonal pyramids. In the tenth N3- site, N3- is bonded to five Nb+4.33+ atoms to form a mixture of edge and corner-sharing NNb5 square pyramids. In the eleventh N3- site, N3- is bonded to five Nb+4.33+ atoms to form distorted NNb5 square pyramids that share corners with four NNb5 square pyramids, a cornercorner with one NNb4 trigonal pyramid, and edges with seven NNb5 square pyramids. In the twelfth N3- site, N3- is bonded in a T-shaped geometry to three Nb+4.33+ atoms. In the thirteenth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the fourteenth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the fifteenth N3- site, N3- is bonded to four Nb+4.33+ atoms to form NNb4 trigonal pyramids that share corners with two NNb5 square pyramids, corners with two equivalent NNb4 trigonal pyramids, and edges with two equivalent NNb5 square pyramids. In the sixteenth N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb+4.33+ atoms. In the seventeenth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the eighteenth N3- site, N3- is bonded to five Nb+4.33+ atoms to form distorted NNb5 square pyramids that share corners with four NNb5 square pyramids, a cornercorner with one NNb4 trigonal pyramid, and edges with seven NNb5 square pyramids. In the nineteenth N3- site, N3- is bonded to five Nb+4.33+ atoms to form a mixture of edge and corner-sharing NNb5 square pyramids. In the twentieth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the twenty-first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the twenty-second N3- site, N3- is bonded in a T-shaped geometry to three Nb+4.33+ atoms. In the twenty-third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the twenty-fourth N3- site, N3- is bonded in a square co-planar geometry to four Nb+4.33+ atoms. In the twenty-fifth N3- site, N3- is bonded to five Nb+4.33+ atoms to form a mixture of distorted edge and corner-sharing NNb5 square pyramids. In the twenty-sixth N3- site, N3- is bonded in a T-shaped geometry to three Nb+4.33+ atoms. In the twenty-seventh N3- site, N3- is bonded to five Nb+4.33+ atoms to form a mixture of edge and corner-sharing NNb5 square pyramids. In the twenty-eighth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the twenty-ninth N3- site, N3- is bonded to five Nb+4.33+ atoms to form a mixture of edge and corner-sharing NNb5 square pyramids. In the thirtieth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the thirty-first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms. In the thirty-second N3- site, N3- is bonded in a T-shaped geometry to three Nb+4.33+ atoms. In the thirty-third N3- site, N3- is bonded to five Nb+4.33+ atoms to form a mixture of edge and corner-sharing NNb5 trigonal bipyramids. In the thirty-fourth N3- site, N3- is bonded to five Nb+4.33+ atoms to form a mixture of distorted edge and corner-sharing NNb5 square pyramids. In the thirty-fifth N3- site, N3- is bonded to five Nb+4.33+ atoms to form a mixture of distorted edge and corner-sharing NNb5 square pyramids. In the thirty-sixth N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Nb+4.33+ atoms.« less

Authors:

The Materials Project

Publication Date:

Fri Jan 11 00:00:00 EST 2019

Other Number(s):

mp-1173578

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Nb27N37O3; N-Nb-O

OSTI Identifier:

1707230

DOI:

https://doi.org/10.17188/1707230