DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Nb16N13 by Materials Project

Abstract

Nb16N13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Nb+2.44+ sites. In the first Nb+2.44+ site, Nb+2.44+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.18–2.23 Å. In the second Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with six NbN5 square pyramids. There are four shorter (2.22 Å) and one longer (2.25 Å) Nb–N bond lengths. In the third Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with two equivalent NbN6 octahedra, corners with five NbN5 square pyramids, an edgeedge with one NbN6 octahedra, and edges with five NbN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–N bond distances ranging from 2.21–2.28 Å. In the fourth Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with six NbN5 square pyramids.more » There are a spread of Nb–N bond distances ranging from 2.19–2.30 Å. In the fifth Nb+2.44+ site, Nb+2.44+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with two equivalent NbN6 octahedra, corners with four equivalent NbN5 square pyramids, and edges with eight NbN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–N bond distances ranging from 2.18–2.22 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 5°.« less

Publication Date:
Other Number(s):
mp-32913
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nb16N13; N-Nb
OSTI Identifier:
1206437
DOI:
https://doi.org/10.17188/1206437

Citation Formats

The Materials Project. Materials Data on Nb16N13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206437.
The Materials Project. Materials Data on Nb16N13 by Materials Project. United States. doi:https://doi.org/10.17188/1206437
The Materials Project. 2020. "Materials Data on Nb16N13 by Materials Project". United States. doi:https://doi.org/10.17188/1206437. https://www.osti.gov/servlets/purl/1206437. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1206437,
title = {Materials Data on Nb16N13 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb16N13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Nb+2.44+ sites. In the first Nb+2.44+ site, Nb+2.44+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Nb–N bond distances ranging from 2.18–2.23 Å. In the second Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with six NbN5 square pyramids. There are four shorter (2.22 Å) and one longer (2.25 Å) Nb–N bond lengths. In the third Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with two equivalent NbN6 octahedra, corners with five NbN5 square pyramids, an edgeedge with one NbN6 octahedra, and edges with five NbN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Nb–N bond distances ranging from 2.21–2.28 Å. In the fourth Nb+2.44+ site, Nb+2.44+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN5 square pyramids, edges with two equivalent NbN6 octahedra, and edges with six NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.19–2.30 Å. In the fifth Nb+2.44+ site, Nb+2.44+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with two equivalent NbN6 octahedra, corners with four equivalent NbN5 square pyramids, and edges with eight NbN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–N bond distances ranging from 2.18–2.22 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N3- site, N3- is bonded to six Nb+2.44+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 5°.},
doi = {10.17188/1206437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}