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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 five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.02–2.35 Å. The Zr–O bond length is 2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to three N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 1.93–2.18 Å. There are two shorter (2.01 Å) and one longer (2.07 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, three N3-, and two O2- atoms. The Zr–Zr bond length is 2.30 Å. There are a spread of Zr–N bond distances ranging from 1.81–2.62 Å. There are one shorter (2.01 Å) and one longer (2.29 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to two Zr4+, four N3-, and four O2- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Zr–Zr bond lengths. There are a spread of Zr–N bond distances rangingmore » from 2.50–2.67 Å. There are a spread of Zr–O bond distances ranging from 2.21–2.47 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 1-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 2.26 Å. There are a spread of Zr–O bond distances ranging from 1.96–2.39 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are two shorter (1.83 Å) and one longer (2.18 Å) Zr–N bond lengths. The Zr–O bond length is 2.33 Å. In the seventh 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 2.12–2.35 Å. The Zr–O bond length is 1.65 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. The Zr–Zr bond length is 2.32 Å. There are a spread of Zr–N bond distances ranging from 2.37–2.62 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.46 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three Zr4+, three N3-, and four O2- atoms. The Zr–Zr bond length is 2.25 Å. There are a spread of Zr–N bond distances ranging from 2.34–2.61 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.51 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Zr–N bond distances ranging from 1.60–2.46 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.55–1.91 Å. The Zr–O bond length is 2.15 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to two N3- and three O2- atoms. There is one shorter (1.51 Å) and one longer (2.05 Å) Zr–N bond length. There are a spread of Zr–O bond distances ranging from 2.28–2.54 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to six N3- atoms. There are a spread of Zr–N bond distances ranging from 1.99–2.44 Å. In the fourteenth 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 2.01–2.40 Å. The Zr–O bond length is 2.30 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, three N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.98–2.56 Å. There is one shorter (1.80 Å) and one longer (2.00 Å) Zr–O bond length. In the sixteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.02–2.34 Å. The Zr–O bond length is 2.46 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and two O2- atoms. There are one shorter (2.72 Å) and one longer (2.74 Å) N–O bond lengths. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one N3- atom. The N–N bond length is 2.44 Å. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, two N3-, and one O2- atom. There are one shorter (2.42 Å) and one longer (2.48 Å) N–N bond lengths. The N–O bond length is 2.32 Å. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, one N3-, and two O2- atoms. There are one shorter (2.33 Å) and one longer (2.45 Å) N–O bond lengths. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and two O2- atoms. There are one shorter (2.02 Å) and one longer (2.41 Å) N–O bond lengths. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.28 Å. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, one N3-, and three O2- atoms. The N–N bond length is 2.72 Å. There are a spread of N–O bond distances ranging from 1.96–2.51 Å. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.30 Å. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and two O2- atoms. There are one shorter (2.00 Å) and one longer (2.05 Å) N–O bond lengths. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ and one N3- atom. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the sixteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The O–O bond length is 2.49 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ and one O2- atom. The O–O bond length is 2.40 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ and two N3- atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+, three N3-, and one O2- atom. 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 7-coordinate geometry to three Zr4+, three N3-, and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. 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-776281
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:
1304216
DOI:
https://doi.org/10.17188/1304216

Citation Formats

The Materials Project. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1304216.
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The Materials Project. Materials Data on Zr2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1304216
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The Materials Project. 2014. "Materials Data on Zr2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1304216. https://www.osti.gov/servlets/purl/1304216. Pub date:Sun Aug 24 00:00:00 EDT 2014
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@article{osti_1304216,
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 five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.02–2.35 Å. The Zr–O bond length is 2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to three N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 1.93–2.18 Å. There are two shorter (2.01 Å) and one longer (2.07 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, three N3-, and two O2- atoms. The Zr–Zr bond length is 2.30 Å. There are a spread of Zr–N bond distances ranging from 1.81–2.62 Å. There are one shorter (2.01 Å) and one longer (2.29 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to two Zr4+, four N3-, and four O2- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Zr–Zr bond lengths. There are a spread of Zr–N bond distances ranging from 2.50–2.67 Å. There are a spread of Zr–O bond distances ranging from 2.21–2.47 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 1-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 2.26 Å. There are a spread of Zr–O bond distances ranging from 1.96–2.39 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are two shorter (1.83 Å) and one longer (2.18 Å) Zr–N bond lengths. The Zr–O bond length is 2.33 Å. In the seventh 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 2.12–2.35 Å. The Zr–O bond length is 1.65 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. The Zr–Zr bond length is 2.32 Å. There are a spread of Zr–N bond distances ranging from 2.37–2.62 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.46 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three Zr4+, three N3-, and four O2- atoms. The Zr–Zr bond length is 2.25 Å. There are a spread of Zr–N bond distances ranging from 2.34–2.61 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.51 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Zr–N bond distances ranging from 1.60–2.46 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.55–1.91 Å. The Zr–O bond length is 2.15 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to two N3- and three O2- atoms. There is one shorter (1.51 Å) and one longer (2.05 Å) Zr–N bond length. There are a spread of Zr–O bond distances ranging from 2.28–2.54 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to six N3- atoms. There are a spread of Zr–N bond distances ranging from 1.99–2.44 Å. In the fourteenth 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 2.01–2.40 Å. The Zr–O bond length is 2.30 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, three N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.98–2.56 Å. There is one shorter (1.80 Å) and one longer (2.00 Å) Zr–O bond length. In the sixteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.02–2.34 Å. The Zr–O bond length is 2.46 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and two O2- atoms. There are one shorter (2.72 Å) and one longer (2.74 Å) N–O bond lengths. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one N3- atom. The N–N bond length is 2.44 Å. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, two N3-, and one O2- atom. There are one shorter (2.42 Å) and one longer (2.48 Å) N–N bond lengths. The N–O bond length is 2.32 Å. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, one N3-, and two O2- atoms. There are one shorter (2.33 Å) and one longer (2.45 Å) N–O bond lengths. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and two O2- atoms. There are one shorter (2.02 Å) and one longer (2.41 Å) N–O bond lengths. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.28 Å. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, one N3-, and three O2- atoms. The N–N bond length is 2.72 Å. There are a spread of N–O bond distances ranging from 1.96–2.51 Å. In the twelfth N3- site, N3- is bonded in a 6-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.30 Å. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and two O2- atoms. There are one shorter (2.00 Å) and one longer (2.05 Å) N–O bond lengths. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ and one N3- atom. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the sixteenth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.25 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The O–O bond length is 2.49 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ and one O2- atom. The O–O bond length is 2.40 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ and two N3- atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+, three N3-, and one O2- atom. 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 7-coordinate geometry to three Zr4+, three N3-, and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms.},
doi = {10.17188/1304216},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Aug 24 00:00:00 EDT 2014},
month = {Sun Aug 24 00:00:00 EDT 2014}
}
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DOI: https://doi.org/10.17188/1304216
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