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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 two N3- and four O2- atoms. There are one shorter (2.00 Å) and one longer (2.31 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 1.95–2.38 Å. In the second Hf4+ site, Hf4+ is bonded in a 3-coordinate geometry to one Hf4+, three N3-, and two O2- atoms. The Hf–Hf bond length is 2.18 Å. There are a spread of Hf–N bond distances ranging from 1.69–2.55 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Hf–O bond length. In the third Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to four N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.62–2.47 Å. The Hf–O bond length is 2.43 Å. In the fourth 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 1.99–2.20 Å. There are a spread of Hf–O bond distances ranging from 2.08–2.33 Å. In themore » fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to one Hf4+, three N3-, and three O2- atoms. The Hf–Hf bond length is 2.20 Å. There are a spread of Hf–N bond distances ranging from 1.98–2.66 Å. There are a spread of Hf–O bond distances ranging from 2.27–2.44 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to one N3- and four O2- atoms. The Hf–N bond length is 1.80 Å. There are a spread of Hf–O bond distances ranging from 1.36–2.43 Å. In the seventh Hf4+ site, Hf4+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are a spread of Hf–N bond distances ranging from 1.86–2.17 Å. In the eighth 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 1.75–2.20 Å. The Hf–O bond length is 2.35 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to two Hf4+, five N3-, and three O2- atoms. There are one shorter (2.15 Å) and one longer (2.29 Å) Hf–Hf bond lengths. There are a spread of Hf–N bond distances ranging from 2.16–2.56 Å. There are a spread of Hf–O bond distances ranging from 2.22–2.81 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of Hf–N bond distances ranging from 1.52–2.06 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to three Hf4+, six N3-, and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.35–2.57 Å. The Hf–O bond length is 2.22 Å. In the twelfth Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to three Hf4+, five N3-, and two O2- atoms. There are one shorter (2.20 Å) and one longer (2.27 Å) Hf–Hf bond lengths. There are a spread of Hf–N bond distances ranging from 2.14–2.51 Å. There are one shorter (2.50 Å) and one longer (2.63 Å) Hf–O bond lengths. In the thirteenth Hf4+ site, Hf4+ is bonded in a 4-coordinate geometry to one Hf4+, four N3-, and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.06–2.66 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Hf–O bond lengths. In the fourteenth 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 2.04–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.03–2.36 Å. In the fifteenth Hf4+ site, Hf4+ is bonded in a distorted single-bond geometry to five N3- atoms. There are a spread of Hf–N bond distances ranging from 1.52–2.51 Å. In the sixteenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to one Hf4+, five N3-, and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.80–2.31 Å. The Hf–O bond length is 2.56 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and one N3- atom. The N–N bond length is 2.04 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ and three N3- atoms. There are one shorter (2.05 Å) and one longer (2.41 Å) N–N bond lengths. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and three N3- atoms. There are one shorter (2.32 Å) and one longer (2.37 Å) N–N bond lengths. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+, one N3-, and one O2- atom. The N–O bond length is 2.17 Å. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ and one N3- atom. The N–N bond length is 1.94 Å. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four Hf4+ and one N3- atom. The N–N bond length is 2.09 Å. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+, two N3-, and one O2- atom. The N–O bond length is 2.40 Å. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to three Hf4+ and one O2- atom. The N–O bond length is 2.26 Å. In the eleventh N3- site, N3- is bonded in a 4-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 2-coordinate geometry to three Hf4+ and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and one O2- atom. The N–O bond length is 2.43 Å. In the fifteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ and one N3- atom. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+, two N3-, and one O2- atom. The O–O bond length is 2.27 Å. 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 4-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+ and one O2- atom. The O–O bond length is 2.03 Å. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Hf4+, two N3-, and one O2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Hf4+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-780234
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:
1306928
DOI:
https://doi.org/10.17188/1306928

Citation Formats

The Materials Project. Materials Data on Hf2N2O by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1306928.
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The Materials Project. Materials Data on Hf2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1306928
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The Materials Project. 2014. "Materials Data on Hf2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1306928. https://www.osti.gov/servlets/purl/1306928. Pub date:Mon Feb 24 00:00:00 EST 2014
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@article{osti_1306928,
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 two N3- and four O2- atoms. There are one shorter (2.00 Å) and one longer (2.31 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 1.95–2.38 Å. In the second Hf4+ site, Hf4+ is bonded in a 3-coordinate geometry to one Hf4+, three N3-, and two O2- atoms. The Hf–Hf bond length is 2.18 Å. There are a spread of Hf–N bond distances ranging from 1.69–2.55 Å. There is one shorter (1.97 Å) and one longer (2.01 Å) Hf–O bond length. In the third Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to four N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.62–2.47 Å. The Hf–O bond length is 2.43 Å. In the fourth 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 1.99–2.20 Å. There are a spread of Hf–O bond distances ranging from 2.08–2.33 Å. In the fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to one Hf4+, three N3-, and three O2- atoms. The Hf–Hf bond length is 2.20 Å. There are a spread of Hf–N bond distances ranging from 1.98–2.66 Å. There are a spread of Hf–O bond distances ranging from 2.27–2.44 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 2-coordinate geometry to one N3- and four O2- atoms. The Hf–N bond length is 1.80 Å. There are a spread of Hf–O bond distances ranging from 1.36–2.43 Å. In the seventh Hf4+ site, Hf4+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are a spread of Hf–N bond distances ranging from 1.86–2.17 Å. In the eighth 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 1.75–2.20 Å. The Hf–O bond length is 2.35 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to two Hf4+, five N3-, and three O2- atoms. There are one shorter (2.15 Å) and one longer (2.29 Å) Hf–Hf bond lengths. There are a spread of Hf–N bond distances ranging from 2.16–2.56 Å. There are a spread of Hf–O bond distances ranging from 2.22–2.81 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 1-coordinate geometry to four N3- atoms. There are a spread of Hf–N bond distances ranging from 1.52–2.06 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to three Hf4+, six N3-, and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.35–2.57 Å. The Hf–O bond length is 2.22 Å. In the twelfth Hf4+ site, Hf4+ is bonded in a 10-coordinate geometry to three Hf4+, five N3-, and two O2- atoms. There are one shorter (2.20 Å) and one longer (2.27 Å) Hf–Hf bond lengths. There are a spread of Hf–N bond distances ranging from 2.14–2.51 Å. There are one shorter (2.50 Å) and one longer (2.63 Å) Hf–O bond lengths. In the thirteenth Hf4+ site, Hf4+ is bonded in a 4-coordinate geometry to one Hf4+, four N3-, and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.06–2.66 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Hf–O bond lengths. In the fourteenth 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 2.04–2.21 Å. There are a spread of Hf–O bond distances ranging from 2.03–2.36 Å. In the fifteenth Hf4+ site, Hf4+ is bonded in a distorted single-bond geometry to five N3- atoms. There are a spread of Hf–N bond distances ranging from 1.52–2.51 Å. In the sixteenth Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to one Hf4+, five N3-, and one O2- atom. There are a spread of Hf–N bond distances ranging from 1.80–2.31 Å. The Hf–O bond length is 2.56 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and one N3- atom. The N–N bond length is 2.04 Å. In the second N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ and three N3- atoms. There are one shorter (2.05 Å) and one longer (2.41 Å) N–N bond lengths. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and three N3- atoms. There are one shorter (2.32 Å) and one longer (2.37 Å) N–N bond lengths. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+, one N3-, and one O2- atom. The N–O bond length is 2.17 Å. In the sixth N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ and one N3- atom. The N–N bond length is 1.94 Å. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to four Hf4+ atoms. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four Hf4+ and one N3- atom. The N–N bond length is 2.09 Å. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+, two N3-, and one O2- atom. The N–O bond length is 2.40 Å. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to three Hf4+ and one O2- atom. The N–O bond length is 2.26 Å. In the eleventh N3- site, N3- is bonded in a 4-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 2-coordinate geometry to three Hf4+ and one N3- atom. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ and one O2- atom. The N–O bond length is 2.43 Å. In the fifteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Hf4+ and one N3- atom. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Hf4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+, two N3-, and one O2- atom. The O–O bond length is 2.27 Å. 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 4-coordinate geometry to four Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Hf4+ and one O2- atom. The O–O bond length is 2.03 Å. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Hf4+, two N3-, and one O2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Hf4+ and one O2- atom.},
doi = {10.17188/1306928},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Feb 24 00:00:00 EST 2014},
month = {Mon Feb 24 00:00:00 EST 2014}
}
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DOI: https://doi.org/10.17188/1306928
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