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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 in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.17–2.32 Å. There are one shorter (2.45 Å) and one longer (2.60 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and three equivalent O2- atoms to form distorted edge-sharing HfN4O3 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.26 Å. There are two shorter (2.15 Å) and one longer (2.44 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded to five Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing NHf5 square pyramids. O2- is bonded in a 2-coordinate geometry to five Hf4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-752754
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:
1288803
DOI:
https://doi.org/10.17188/1288803

Citation Formats

The Materials Project. Materials Data on Hf2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288803.
The Materials Project. Materials Data on Hf2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1288803
The Materials Project. 2020. "Materials Data on Hf2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1288803. https://www.osti.gov/servlets/purl/1288803. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288803,
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 in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.17–2.32 Å. There are one shorter (2.45 Å) and one longer (2.60 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and three equivalent O2- atoms to form distorted edge-sharing HfN4O3 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.26 Å. There are two shorter (2.15 Å) and one longer (2.44 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing NHf5 square pyramids. In the second N3- site, N3- is bonded to five Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing NHf5 square pyramids. O2- is bonded in a 2-coordinate geometry to five Hf4+ atoms.},
doi = {10.17188/1288803},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}