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

Title: Materials Data on Nb4NO3 by Materials Project

Abstract

Nb4NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.04 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Nb–O bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.22 Å. There are one shorter (2.01 Å) and one longer (2.12 Å) Nb–O bond lengths. In the third Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal pyramidal geometry to one N3- and three O2- atoms. The Nb–N bond length is 2.12 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.10 Å. In the fourth Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.03 Å. There are one shorter (1.98 Å) and one longer (2.03 Å) Nb–O bond lengths. N3- is bonded in a distorted tetrahedral geometry to four Nb+2.25+ atoms. There are three inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+2.25+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1120778
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; Nb4NO3; N-Nb-O
OSTI Identifier:
1694613
DOI:
https://doi.org/10.17188/1694613

Citation Formats

The Materials Project. Materials Data on Nb4NO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694613.
The Materials Project. Materials Data on Nb4NO3 by Materials Project. United States. doi:https://doi.org/10.17188/1694613
The Materials Project. 2020. "Materials Data on Nb4NO3 by Materials Project". United States. doi:https://doi.org/10.17188/1694613. https://www.osti.gov/servlets/purl/1694613. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1694613,
title = {Materials Data on Nb4NO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb4NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.04 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Nb–O bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.22 Å. There are one shorter (2.01 Å) and one longer (2.12 Å) Nb–O bond lengths. In the third Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal pyramidal geometry to one N3- and three O2- atoms. The Nb–N bond length is 2.12 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.10 Å. In the fourth Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.03 Å. There are one shorter (1.98 Å) and one longer (2.03 Å) Nb–O bond lengths. N3- is bonded in a distorted tetrahedral geometry to four Nb+2.25+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+2.25+ atoms.},
doi = {10.17188/1694613},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}