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Title: Materials Data on Hf2N2O by Materials Project

Abstract

Hf2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing HfN5O2 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.23–2.31 Å. Both Hf–O bond lengths are 2.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form distorted edge-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.

Publication Date:
Other Number(s):
mp-755911
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; Hf2N2O; Hf-N-O
OSTI Identifier:
1290266
DOI:
10.17188/1290266

Citation Formats

The Materials Project. Materials Data on Hf2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290266.
The Materials Project. Materials Data on Hf2N2O by Materials Project. United States. doi:10.17188/1290266.
The Materials Project. 2020. "Materials Data on Hf2N2O by Materials Project". United States. doi:10.17188/1290266. https://www.osti.gov/servlets/purl/1290266. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290266,
title = {Materials Data on Hf2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing HfN5O2 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.24 Å) and one longer (2.30 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.23–2.31 Å. Both Hf–O bond lengths are 2.25 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form distorted edge-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.},
doi = {10.17188/1290266},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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