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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 four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.06–2.41 Å. There are one shorter (2.05 Å) and one longer (2.20 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.03–2.38 Å. In the third Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–Zr bond distances ranging from 2.16–2.36 Å. There are a spread of Zr–N bond distances ranging from 2.32–2.61 Å. There are one shorter (2.17 Å) and one longer (2.50 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.62–2.11 Å. The Zr–Omore » bond length is 2.45 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.08–2.55 Å. There is one shorter (1.60 Å) and one longer (2.37 Å) Zr–O bond length. In the sixth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to two Zr4+, five N3-, and three O2- atoms. The Zr–Zr bond length is 2.33 Å. There are a spread of Zr–N bond distances ranging from 2.35–2.61 Å. There are a spread of Zr–O bond distances ranging from 2.22–2.77 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, two N3-, and four O2- atoms. The Zr–Zr bond length is 2.28 Å. There are one shorter (2.13 Å) and one longer (2.39 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 1.73–2.52 Å. In the eighth 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 1.89–2.17 Å. The Zr–O bond length is 2.33 Å. In the ninth Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.91–2.15 Å. There are one shorter (2.05 Å) and one longer (2.16 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, five N3-, and one O2- atom. The Zr–Zr bond length is 2.22 Å. There are a spread of Zr–N bond distances ranging from 2.05–2.71 Å. The Zr–O bond length is 2.48 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, five N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.76–2.67 Å. The Zr–O bond length is 2.05 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, two N3-, and two O2- atoms. There are one shorter (2.23 Å) and one longer (2.45 Å) Zr–N bond lengths. There are one shorter (2.05 Å) and one longer (2.26 Å) Zr–O bond lengths. In the thirteenth 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 1.61–2.52 Å. The Zr–O bond length is 2.38 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.35–2.54 Å. There are a spread of Zr–O bond distances ranging from 2.23–2.70 Å. In the fifteenth 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 1.80–2.35 Å. There is one shorter (1.64 Å) and one longer (2.10 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 2.04–2.44 Å. The Zr–O bond length is 2.45 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ and one N3- atom. The N–N bond length is 2.03 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four 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 (2.06 Å) and one longer (2.40 Å) N–N bond lengths. The N–O bond length is 1.99 Å. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one N3- atom. The N–N bond length is 2.46 Å. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and two O2- atoms. There are one shorter (2.26 Å) and one longer (2.48 Å) N–O bond lengths. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and two O2- atoms. There are one shorter (2.34 Å) and one longer (2.37 Å) N–O bond lengths. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. The N–N bond length is 2.34 Å. In the tenth N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+, one N3-, and two O2- atoms. There are one shorter (1.98 Å) and one longer (2.43 Å) N–O bond lengths. 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 2.21 Å. In the twelfth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ and one N3- atom. In the thirteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. 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 2.31 Å. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+, one N3-, and three O2- atoms. There are a spread of N–O bond distances ranging from 2.35–2.76 Å. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Zr4+ and one N3- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ and three N3- atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ and one N3- atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Zr4+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775802
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:
1303608
DOI:
10.17188/1303608

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1303608.
Persson, Kristin, & Project, Materials. Materials Data on Zr2N2O by Materials Project. United States. doi:10.17188/1303608.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on Zr2N2O by Materials Project". United States. doi:10.17188/1303608. https://www.osti.gov/servlets/purl/1303608. Pub date:Sun Aug 24 00:00:00 EDT 2014
@article{osti_1303608,
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 four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.06–2.41 Å. There are one shorter (2.05 Å) and one longer (2.20 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.03–2.38 Å. In the third Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–Zr bond distances ranging from 2.16–2.36 Å. There are a spread of Zr–N bond distances ranging from 2.32–2.61 Å. There are one shorter (2.17 Å) and one longer (2.50 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.62–2.11 Å. The Zr–O bond length is 2.45 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.08–2.55 Å. There is one shorter (1.60 Å) and one longer (2.37 Å) Zr–O bond length. In the sixth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to two Zr4+, five N3-, and three O2- atoms. The Zr–Zr bond length is 2.33 Å. There are a spread of Zr–N bond distances ranging from 2.35–2.61 Å. There are a spread of Zr–O bond distances ranging from 2.22–2.77 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, two N3-, and four O2- atoms. The Zr–Zr bond length is 2.28 Å. There are one shorter (2.13 Å) and one longer (2.39 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 1.73–2.52 Å. In the eighth 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 1.89–2.17 Å. The Zr–O bond length is 2.33 Å. In the ninth Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.91–2.15 Å. There are one shorter (2.05 Å) and one longer (2.16 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, five N3-, and one O2- atom. The Zr–Zr bond length is 2.22 Å. There are a spread of Zr–N bond distances ranging from 2.05–2.71 Å. The Zr–O bond length is 2.48 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, five N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.76–2.67 Å. The Zr–O bond length is 2.05 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, two N3-, and two O2- atoms. There are one shorter (2.23 Å) and one longer (2.45 Å) Zr–N bond lengths. There are one shorter (2.05 Å) and one longer (2.26 Å) Zr–O bond lengths. In the thirteenth 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 1.61–2.52 Å. The Zr–O bond length is 2.38 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.35–2.54 Å. There are a spread of Zr–O bond distances ranging from 2.23–2.70 Å. In the fifteenth 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 1.80–2.35 Å. There is one shorter (1.64 Å) and one longer (2.10 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 2.04–2.44 Å. The Zr–O bond length is 2.45 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ and one N3- atom. The N–N bond length is 2.03 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four 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 (2.06 Å) and one longer (2.40 Å) N–N bond lengths. The N–O bond length is 1.99 Å. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one N3- atom. The N–N bond length is 2.46 Å. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and two O2- atoms. There are one shorter (2.26 Å) and one longer (2.48 Å) N–O bond lengths. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and two O2- atoms. There are one shorter (2.34 Å) and one longer (2.37 Å) N–O bond lengths. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. The N–N bond length is 2.34 Å. In the tenth N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+, one N3-, and two O2- atoms. There are one shorter (1.98 Å) and one longer (2.43 Å) N–O bond lengths. 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 2.21 Å. In the twelfth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ and one N3- atom. In the thirteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. 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 2.31 Å. In the fifteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+, one N3-, and three O2- atoms. There are a spread of N–O bond distances ranging from 2.35–2.76 Å. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Zr4+ and one N3- atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ and three N3- atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ and one N3- atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Zr4+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms.},
doi = {10.17188/1303608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {8}
}

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