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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 4-coordinate geometry to two N3- and two O2- atoms. There is one shorter (1.79 Å) and one longer (1.94 Å) Zr–N bond length. There are one shorter (2.21 Å) and one longer (2.30 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, one N3-, and four O2- atoms. The Zr–Zr bond length is 2.24 Å. The Zr–N bond length is 1.88 Å. There are a spread of Zr–O bond distances ranging from 1.84–2.56 Å. In the third Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.59–1.92 Å. There are one shorter (2.09 Å) and one longer (2.45 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) Zr–Zr bond lengths. There are a spread of Zr–N bond distancesmore » ranging from 2.12–2.53 Å. There are a spread of Zr–O bond distances ranging from 2.38–2.64 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to three N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.06–2.31 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.32 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.63–2.29 Å. The Zr–O bond length is 2.36 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, one N3-, and three O2- atoms. The Zr–Zr bond length is 2.34 Å. The Zr–N bond length is 1.96 Å. There are a spread of Zr–O bond distances ranging from 2.20–2.46 Å. In the eighth 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 1.95–2.42 Å. There are one shorter (2.23 Å) and one longer (2.27 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to two Zr4+, six N3-, and two O2- atoms. The Zr–Zr bond length is 2.19 Å. There are a spread of Zr–N bond distances ranging from 2.17–2.67 Å. There are one shorter (2.42 Å) and one longer (2.69 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.89–2.16 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, three N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.03–2.28 Å. The Zr–O bond length is 2.44 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Zr–N bond distances ranging from 2.07–2.46 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a distorted single-bond geometry to two N3- and two O2- atoms. There are one shorter (2.11 Å) and one longer (2.23 Å) Zr–N bond lengths. There is one shorter (1.51 Å) and one longer (2.46 Å) Zr–O bond length. In the fourteenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.76–2.41 Å. There is one shorter (1.58 Å) and one longer (2.10 Å) Zr–O bond length. In the fifteenth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, six N3-, and one O2- atom. The Zr–Zr bond length is 2.16 Å. There are a spread of Zr–N bond distances ranging from 2.17–2.61 Å. The Zr–O bond length is 2.45 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+ and five N3- atoms. There are a spread of Zr–N bond distances ranging from 1.85–2.71 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.41 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.32 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and two O2- atoms. There are one shorter (2.00 Å) and one longer (2.73 Å) N–O bond lengths. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–N bond length is 2.45 Å. The N–O bond length is 2.25 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.19 Å. In the sixth 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 2.46 Å. The N–O bond length is 2.36 Å. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.24 Å. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and two O2- atoms. There are one shorter (2.29 Å) and one longer (2.42 Å) N–O bond lengths. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.34 Å. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.53 Å. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Zr4+ and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.37 Å. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the sixteenth N3- site, N3- is bonded in a 4-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 four Zr4+ and one N3- atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The O–O bond length is 2.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+ and three N3- atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+, two N3-, and one O2- atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-776360
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:
1304244
DOI:
https://doi.org/10.17188/1304244

Citation Formats

The Materials Project. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1304244.
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The Materials Project. Materials Data on Zr2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1304244
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The Materials Project. 2014. "Materials Data on Zr2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1304244. https://www.osti.gov/servlets/purl/1304244. Pub date:Fri Feb 21 00:00:00 EST 2014
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@article{osti_1304244,
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 4-coordinate geometry to two N3- and two O2- atoms. There is one shorter (1.79 Å) and one longer (1.94 Å) Zr–N bond length. There are one shorter (2.21 Å) and one longer (2.30 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, one N3-, and four O2- atoms. The Zr–Zr bond length is 2.24 Å. The Zr–N bond length is 1.88 Å. There are a spread of Zr–O bond distances ranging from 1.84–2.56 Å. In the third Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.59–1.92 Å. There are one shorter (2.09 Å) and one longer (2.45 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. There are one shorter (2.23 Å) and one longer (2.26 Å) Zr–Zr bond lengths. There are a spread of Zr–N bond distances ranging from 2.12–2.53 Å. There are a spread of Zr–O bond distances ranging from 2.38–2.64 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to three N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.06–2.31 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.32 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.63–2.29 Å. The Zr–O bond length is 2.36 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, one N3-, and three O2- atoms. The Zr–Zr bond length is 2.34 Å. The Zr–N bond length is 1.96 Å. There are a spread of Zr–O bond distances ranging from 2.20–2.46 Å. In the eighth 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 1.95–2.42 Å. There are one shorter (2.23 Å) and one longer (2.27 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to two Zr4+, six N3-, and two O2- atoms. The Zr–Zr bond length is 2.19 Å. There are a spread of Zr–N bond distances ranging from 2.17–2.67 Å. There are one shorter (2.42 Å) and one longer (2.69 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.89–2.16 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, three N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.03–2.28 Å. The Zr–O bond length is 2.44 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Zr–N bond distances ranging from 2.07–2.46 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a distorted single-bond geometry to two N3- and two O2- atoms. There are one shorter (2.11 Å) and one longer (2.23 Å) Zr–N bond lengths. There is one shorter (1.51 Å) and one longer (2.46 Å) Zr–O bond length. In the fourteenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.76–2.41 Å. There is one shorter (1.58 Å) and one longer (2.10 Å) Zr–O bond length. In the fifteenth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, six N3-, and one O2- atom. The Zr–Zr bond length is 2.16 Å. There are a spread of Zr–N bond distances ranging from 2.17–2.61 Å. The Zr–O bond length is 2.45 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+ and five N3- atoms. There are a spread of Zr–N bond distances ranging from 1.85–2.71 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.41 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.32 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and two O2- atoms. There are one shorter (2.00 Å) and one longer (2.73 Å) N–O bond lengths. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–N bond length is 2.45 Å. The N–O bond length is 2.25 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.19 Å. In the sixth 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 2.46 Å. The N–O bond length is 2.36 Å. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.24 Å. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and two O2- atoms. There are one shorter (2.29 Å) and one longer (2.42 Å) N–O bond lengths. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.34 Å. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.53 Å. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Zr4+ and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.37 Å. In the fifteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the sixteenth N3- site, N3- is bonded in a 4-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 four Zr4+ and one N3- atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The O–O bond length is 2.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+ and three N3- atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+, two N3-, and one O2- atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms.},
doi = {10.17188/1304244},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {2}
}
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DOI: https://doi.org/10.17188/1304244
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