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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 2.01–2.43 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.90–2.23 Å. The Zr–O bond length is 2.17 Å. In the third Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–Zr bond distances ranging from 2.22–2.35 Å. There are a spread of Zr–N bond distances ranging from 2.33–2.62 Å. There are one shorter (2.21 Å) and one longer (2.48 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, five N3-, and one O2- atom. The Zr–Zr bond length is 2.28 Å. There are a spread of Zr–N bond distances ranging frommore » 2.00–2.72 Å. The Zr–O bond length is 2.58 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.11 Å) and one longer (2.30 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 1.64–1.99 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, four N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.75–2.61 Å. The Zr–O bond length is 2.01 Å. In the seventh 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 1.69–2.40 Å. The Zr–O bond length is 2.12 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to one Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.22–2.51 Å. There are one shorter (2.23 Å) and one longer (2.69 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of Zr–N bond distances ranging from 1.61–2.47 Å. In the tenth 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 1.51–2.43 Å. There are one shorter (2.19 Å) and one longer (2.54 Å) Zr–O bond lengths. In the eleventh 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 1.95–2.39 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.38 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.79 Å) and one longer (2.02 Å) Zr–N bond length. There are a spread of Zr–O bond distances ranging from 2.02–2.57 Å. In the thirteenth 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 1.92–2.48 Å. The Zr–O bond length is 2.29 Å. In the fourteenth 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 1.56–2.12 Å. The Zr–O bond length is 2.48 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to one Zr4+, three N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.10–2.60 Å. The Zr–O bond length is 2.55 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.17 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.05–2.39 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+ and three O2- atoms. There are two shorter (2.18 Å) and one longer (2.32 Å) N–O bond lengths. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.00 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ and one N3- atom. The N–N bond length is 2.30 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and two O2- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) N–O bond lengths. 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 7-coordinate geometry to four Zr4+ and three N3- atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) N–N bond lengths. In the tenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one N3- atom. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.04 Å. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ atoms. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Zr4+ and one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The O–O bond length is 2.48 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and one N3- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+, one N3-, and one O2- atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Zr4+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Zr4+ and one N3- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-674947
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:
1282535
DOI:
10.17188/1282535

Citation Formats

The Materials Project. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1282535.
The Materials Project. Materials Data on Zr2N2O by Materials Project. United States. doi:10.17188/1282535.
The Materials Project. 2013. "Materials Data on Zr2N2O by Materials Project". United States. doi:10.17188/1282535. https://www.osti.gov/servlets/purl/1282535. Pub date:Wed Oct 30 00:00:00 EDT 2013
@article{osti_1282535,
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 four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.01–2.43 Å. There are one shorter (2.15 Å) and one longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.90–2.23 Å. The Zr–O bond length is 2.17 Å. In the third Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–Zr bond distances ranging from 2.22–2.35 Å. There are a spread of Zr–N bond distances ranging from 2.33–2.62 Å. There are one shorter (2.21 Å) and one longer (2.48 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, five N3-, and one O2- atom. The Zr–Zr bond length is 2.28 Å. There are a spread of Zr–N bond distances ranging from 2.00–2.72 Å. The Zr–O bond length is 2.58 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.11 Å) and one longer (2.30 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 1.64–1.99 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, four N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.75–2.61 Å. The Zr–O bond length is 2.01 Å. In the seventh 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 1.69–2.40 Å. The Zr–O bond length is 2.12 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to one Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.22–2.51 Å. There are one shorter (2.23 Å) and one longer (2.69 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of Zr–N bond distances ranging from 1.61–2.47 Å. In the tenth 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 1.51–2.43 Å. There are one shorter (2.19 Å) and one longer (2.54 Å) Zr–O bond lengths. In the eleventh 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 1.95–2.39 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.38 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There is one shorter (1.79 Å) and one longer (2.02 Å) Zr–N bond length. There are a spread of Zr–O bond distances ranging from 2.02–2.57 Å. In the thirteenth 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 1.92–2.48 Å. The Zr–O bond length is 2.29 Å. In the fourteenth 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 1.56–2.12 Å. The Zr–O bond length is 2.48 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to one Zr4+, three N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.10–2.60 Å. The Zr–O bond length is 2.55 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.17 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.05–2.39 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+ and three O2- atoms. There are two shorter (2.18 Å) and one longer (2.32 Å) N–O bond lengths. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.00 Å. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ and one N3- atom. The N–N bond length is 2.30 Å. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and two O2- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) N–O bond lengths. 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 7-coordinate geometry to four Zr4+ and three N3- atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) N–N bond lengths. In the tenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four Zr4+ and one N3- atom. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.04 Å. In the thirteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+ atoms. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to two Zr4+ and one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The O–O bond length is 2.48 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and one N3- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr4+, one N3-, and one O2- atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Zr4+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Zr4+ and one N3- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms.},
doi = {10.17188/1282535},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {10}
}

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