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

Title: Materials Data on Zr2N2O by Materials Project

Abstract

Zr2ON2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.03–2.41 Å. There are a spread of Zr–O bond distances ranging from 2.07–2.38 Å. In the second Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, two N3-, and three O2- atoms. The Zr–Zr bond length is 2.24 Å. There is one shorter (1.71 Å) and one longer (2.23 Å) Zr–N bond length. There are a spread of Zr–O bond distances ranging from 2.01–2.61 Å. In the third Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.64–2.51 Å. The Zr–O bond length is 2.43 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.06 Å) and one longer (2.09 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.02–2.37 Å. In themore » fifth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, four N3-, and two O2- atoms. The Zr–Zr bond length is 2.22 Å. There are a spread of Zr–N bond distances ranging from 2.02–2.67 Å. There are one shorter (2.49 Å) and one longer (2.53 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Zr–N bond distances ranging from 1.54–2.11 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–Zr bond distances ranging from 2.16–2.38 Å. There are a spread of Zr–N bond distances ranging from 2.07–2.57 Å. There are one shorter (2.60 Å) and one longer (2.69 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two N3- and three O2- atoms. There are one shorter (1.93 Å) and one longer (2.35 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 1.53–2.09 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.83–2.23 Å. The Zr–O bond length is 2.37 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two Zr4+, five N3-, and three O2- atoms. The Zr–Zr bond length is 2.28 Å. There are a spread of Zr–N bond distances ranging from 2.20–2.51 Å. There are a spread of Zr–O bond distances ranging from 2.20–2.72 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.31–2.54 Å. There are one shorter (2.18 Å) and one longer (2.72 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.92–2.19 Å. The Zr–O bond length is 2.12 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, four N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.23–2.72 Å. There are one shorter (2.04 Å) and one longer (2.27 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.54–2.55 Å. The Zr–O bond length is 2.34 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.01–2.28 Å. There are one shorter (2.17 Å) and one longer (2.50 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, five N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.80–2.36 Å. The Zr–O bond length is 2.68 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.75 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one N3- atom. The N–N bond length is 2.06 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and four O2- atoms. There are a spread of N–O bond distances ranging from 2.31–2.78 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and two O2- atoms. There are one shorter (2.26 Å) and one longer (2.45 Å) N–O bond lengths. In the fifth N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The N–N bond length is 2.07 Å. The N–O bond length is 2.45 Å. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, one N3-, and two O2- atoms. The N–N bond length is 2.14 Å. There are one shorter (1.98 Å) and one longer (2.42 Å) N–O bond lengths. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.37 Å. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.49 Å. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.33 Å. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one N3- atom. In the fifteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.44 Å. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one N3- atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The O–O bond length is 2.10 Å. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Zr4+, two N3-, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a 8-coordinate geometry to four Zr4+ and four N3- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-776337
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; Zr2N2O; N-O-Zr
OSTI Identifier:
1304236
DOI:
https://doi.org/10.17188/1304236

Citation Formats

The Materials Project. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1304236.
Copy to clipboard
The Materials Project. Materials Data on Zr2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1304236
Copy to clipboard
The Materials Project. 2014. "Materials Data on Zr2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1304236. https://www.osti.gov/servlets/purl/1304236. Pub date:Fri Feb 21 00:00:00 EST 2014
Copy to clipboard
@article{osti_1304236,
title = {Materials Data on Zr2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2ON2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.03–2.41 Å. There are a spread of Zr–O bond distances ranging from 2.07–2.38 Å. In the second Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, two N3-, and three O2- atoms. The Zr–Zr bond length is 2.24 Å. There is one shorter (1.71 Å) and one longer (2.23 Å) Zr–N bond length. There are a spread of Zr–O bond distances ranging from 2.01–2.61 Å. In the third Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.64–2.51 Å. The Zr–O bond length is 2.43 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.06 Å) and one longer (2.09 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.02–2.37 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, four N3-, and two O2- atoms. The Zr–Zr bond length is 2.22 Å. There are a spread of Zr–N bond distances ranging from 2.02–2.67 Å. There are one shorter (2.49 Å) and one longer (2.53 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Zr–N bond distances ranging from 1.54–2.11 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–Zr bond distances ranging from 2.16–2.38 Å. There are a spread of Zr–N bond distances ranging from 2.07–2.57 Å. There are one shorter (2.60 Å) and one longer (2.69 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two N3- and three O2- atoms. There are one shorter (1.93 Å) and one longer (2.35 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 1.53–2.09 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.83–2.23 Å. The Zr–O bond length is 2.37 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two Zr4+, five N3-, and three O2- atoms. The Zr–Zr bond length is 2.28 Å. There are a spread of Zr–N bond distances ranging from 2.20–2.51 Å. There are a spread of Zr–O bond distances ranging from 2.20–2.72 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.31–2.54 Å. There are one shorter (2.18 Å) and one longer (2.72 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.92–2.19 Å. The Zr–O bond length is 2.12 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, four N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.23–2.72 Å. There are one shorter (2.04 Å) and one longer (2.27 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.54–2.55 Å. The Zr–O bond length is 2.34 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.01–2.28 Å. There are one shorter (2.17 Å) and one longer (2.50 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, five N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.80–2.36 Å. The Zr–O bond length is 2.68 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.75 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one N3- atom. The N–N bond length is 2.06 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and four O2- atoms. There are a spread of N–O bond distances ranging from 2.31–2.78 Å. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and two O2- atoms. There are one shorter (2.26 Å) and one longer (2.45 Å) N–O bond lengths. In the fifth N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The N–N bond length is 2.07 Å. The N–O bond length is 2.45 Å. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, one N3-, and two O2- atoms. The N–N bond length is 2.14 Å. There are one shorter (1.98 Å) and one longer (2.42 Å) N–O bond lengths. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.37 Å. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.49 Å. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.33 Å. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one N3- atom. In the fifteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.44 Å. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one N3- atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The O–O bond length is 2.10 Å. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Zr4+, two N3-, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a 8-coordinate geometry to four Zr4+ and four N3- atoms.},
doi = {10.17188/1304236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1304236
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: