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Title: Materials Data on Hf2N2O by Materials Project

Abstract

Hf2ON2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.03–2.29 Å. The Hf–O bond length is 2.41 Å. In the second Hf4+ site, Hf4+ is bonded in a hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.91–2.12 Å. There are one shorter (1.92 Å) and one longer (2.08 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded in a 3-coordinate geometry to one Hf4+, four N3-, and two O2- atoms. The Hf–Hf bond length is 2.13 Å. There are a spread of Hf–N bond distances ranging from 1.72–2.57 Å. There is one shorter (1.95 Å) and one longer (2.00 Å) Hf–O bond length. In the fourth Hf4+ site, Hf4+ is bonded in a 4-coordinate geometry to one Hf4+, two N3-, and two O2- atoms. The Hf–Hf bond length is 2.33 Å. There are one shorter (2.24 Å) and one longer (2.32 Å) Hf–N bond lengths. There aremore » one shorter (2.03 Å) and one longer (2.26 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to four N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.80–2.27 Å. The Hf–O bond length is 1.68 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to three Hf4+, four N3-, and three O2- atoms. The Hf–Hf bond length is 2.17 Å. There are a spread of Hf–N bond distances ranging from 2.26–2.53 Å. There are a spread of Hf–O bond distances ranging from 2.11–2.47 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to two Hf4+, five N3-, and three O2- atoms. The Hf–Hf bond length is 2.23 Å. There are a spread of Hf–N bond distances ranging from 2.22–2.58 Å. There are a spread of Hf–O bond distances ranging from 2.11–2.75 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.88–2.41 Å. There are one shorter (2.27 Å) and one longer (2.32 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.67–2.11 Å. The Hf–O bond length is 2.39 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to three N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.56–2.24 Å. The Hf–O bond length is 2.43 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to three N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.06–2.50 Å. There are one shorter (1.70 Å) and one longer (2.35 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to three N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.49–2.42 Å. There is one shorter (1.80 Å) and one longer (2.08 Å) Hf–O bond length. In the thirteenth Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to three Hf4+, five N3-, and two O2- atoms. There are one shorter (2.19 Å) and one longer (2.26 Å) Hf–Hf bond lengths. There are a spread of Hf–N bond distances ranging from 2.09–2.49 Å. There are one shorter (2.44 Å) and one longer (2.70 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to one Hf4+, three N3-, and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.86–2.26 Å. There are one shorter (2.49 Å) and one longer (2.60 Å) Hf–O bond lengths. In the fifteenth Hf4+ site, Hf4+ is bonded in a 3-coordinate geometry to one Hf4+, three N3-, and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.92–2.27 Å. There are one shorter (1.82 Å) and one longer (2.59 Å) Hf–O bond lengths. In the sixteenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Hf–N bond distances ranging from 2.04–2.36 Å. There are a spread of Hf–O bond distances ranging from 2.08–2.28 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+, one N3-, and one O2- atom. The N–N bond length is 2.38 Å. The N–O bond length is 1.97 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ and one O2- atom. The N–O bond length is 2.27 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+ and two O2- atoms. There are one shorter (2.22 Å) and one longer (2.47 Å) N–O bond lengths. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+ and one N3- atom. The N–N bond length is 2.39 Å. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Hf4+ and one O2- atom. The N–O bond length is 2.33 Å. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and one O2- atom. The N–O bond length is 2.66 Å. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ atoms. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+ and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.37 Å) N–O bond lengths. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the thirteenth N3- site, N3- is bonded in a 7-coordinate geometry to four Hf4+, two N3-, and one O2- atom. The N–O bond length is 2.30 Å. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Hf4+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+, one N3-, and two O2- atoms. The N–N bond length is 1.98 Å. There are one shorter (2.07 Å) and one longer (2.45 Å) N–O bond lengths. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ and two N3- atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ and one O2- atom. The O–O bond length is 2.13 Å. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Hf4+ and three N3- atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Hf4+, two N3-, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Hf4+ and two N3- atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Hf4+ and one N3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-775799
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; Hf2N2O; Hf-N-O
OSTI Identifier:
1303606
DOI:
https://doi.org/10.17188/1303606

Citation Formats

The Materials Project. Materials Data on Hf2N2O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1303606.
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The Materials Project. Materials Data on Hf2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1303606
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The Materials Project. 2014. "Materials Data on Hf2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1303606. https://www.osti.gov/servlets/purl/1303606. Pub date:Fri Feb 21 00:00:00 EST 2014
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@article{osti_1303606,
title = {Materials Data on Hf2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2ON2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.03–2.29 Å. The Hf–O bond length is 2.41 Å. In the second Hf4+ site, Hf4+ is bonded in a hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.91–2.12 Å. There are one shorter (1.92 Å) and one longer (2.08 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded in a 3-coordinate geometry to one Hf4+, four N3-, and two O2- atoms. The Hf–Hf bond length is 2.13 Å. There are a spread of Hf–N bond distances ranging from 1.72–2.57 Å. There is one shorter (1.95 Å) and one longer (2.00 Å) Hf–O bond length. In the fourth Hf4+ site, Hf4+ is bonded in a 4-coordinate geometry to one Hf4+, two N3-, and two O2- atoms. The Hf–Hf bond length is 2.33 Å. There are one shorter (2.24 Å) and one longer (2.32 Å) Hf–N bond lengths. There are one shorter (2.03 Å) and one longer (2.26 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to four N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.80–2.27 Å. The Hf–O bond length is 1.68 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to three Hf4+, four N3-, and three O2- atoms. The Hf–Hf bond length is 2.17 Å. There are a spread of Hf–N bond distances ranging from 2.26–2.53 Å. There are a spread of Hf–O bond distances ranging from 2.11–2.47 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to two Hf4+, five N3-, and three O2- atoms. The Hf–Hf bond length is 2.23 Å. There are a spread of Hf–N bond distances ranging from 2.22–2.58 Å. There are a spread of Hf–O bond distances ranging from 2.11–2.75 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.88–2.41 Å. There are one shorter (2.27 Å) and one longer (2.32 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.67–2.11 Å. The Hf–O bond length is 2.39 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to three N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.56–2.24 Å. The Hf–O bond length is 2.43 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to three N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.06–2.50 Å. There are one shorter (1.70 Å) and one longer (2.35 Å) Hf–O bond lengths. In the twelfth Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to three N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.49–2.42 Å. There is one shorter (1.80 Å) and one longer (2.08 Å) Hf–O bond length. In the thirteenth Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to three Hf4+, five N3-, and two O2- atoms. There are one shorter (2.19 Å) and one longer (2.26 Å) Hf–Hf bond lengths. There are a spread of Hf–N bond distances ranging from 2.09–2.49 Å. There are one shorter (2.44 Å) and one longer (2.70 Å) Hf–O bond lengths. In the fourteenth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to one Hf4+, three N3-, and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.86–2.26 Å. There are one shorter (2.49 Å) and one longer (2.60 Å) Hf–O bond lengths. In the fifteenth Hf4+ site, Hf4+ is bonded in a 3-coordinate geometry to one Hf4+, three N3-, and two O2- atoms. There are a spread of Hf–N bond distances ranging from 1.92–2.27 Å. There are one shorter (1.82 Å) and one longer (2.59 Å) Hf–O bond lengths. In the sixteenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Hf–N bond distances ranging from 2.04–2.36 Å. There are a spread of Hf–O bond distances ranging from 2.08–2.28 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+, one N3-, and one O2- atom. The N–N bond length is 2.38 Å. The N–O bond length is 1.97 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ and one O2- atom. The N–O bond length is 2.27 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+ and two O2- atoms. There are one shorter (2.22 Å) and one longer (2.47 Å) N–O bond lengths. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+ and one N3- atom. The N–N bond length is 2.39 Å. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Hf4+ and one O2- atom. The N–O bond length is 2.33 Å. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and one O2- atom. The N–O bond length is 2.66 Å. In the eighth N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ atoms. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to three Hf4+ and two O2- atoms. There are one shorter (2.32 Å) and one longer (2.37 Å) N–O bond lengths. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the thirteenth N3- site, N3- is bonded in a 7-coordinate geometry to four Hf4+, two N3-, and one O2- atom. The N–O bond length is 2.30 Å. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Hf4+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+, one N3-, and two O2- atoms. The N–N bond length is 1.98 Å. There are one shorter (2.07 Å) and one longer (2.45 Å) N–O bond lengths. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ and two N3- atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Hf4+ and one O2- atom. The O–O bond length is 2.13 Å. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Hf4+ and three N3- atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Hf4+, two N3-, and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Hf4+ and two N3- atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Hf4+ and one N3- atom.},
doi = {10.17188/1303606},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Feb 21 00:00:00 EST 2014},
month = {Fri Feb 21 00:00:00 EST 2014}
}
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DOI: https://doi.org/10.17188/1303606
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