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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:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776337
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; Zr2N2O; N-O-Zr
OSTI Identifier:
1304236
DOI:
10.17188/1304236

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1304236.
Persson, Kristin, & Project, Materials. Materials Data on Zr2N2O by Materials Project. United States. doi:10.17188/1304236.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Zr2N2O by Materials Project". United States. doi:10.17188/1304236. https://www.osti.gov/servlets/purl/1304236. Pub date:Fri Feb 21 00:00:00 EST 2014
@article{osti_1304236,
title = {Materials Data on Zr2N2O by Materials Project},
author = {Persson, Kristin and Project, Materials},
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}
}

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