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Title: Materials Data on Hf2N2O by Materials Project

Abstract

Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Hf–N bond distances ranging from 2.03–2.22 Å. There are one shorter (2.17 Å) and one longer (2.49 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Hf–N bond distances ranging from 2.09–2.36 Å. There are one shorter (2.07 Å) and one longer (2.26 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted corner-sharing NHf4 trigonal pyramids. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.

Publication Date:
Other Number(s):
mp-1178187
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:
1724733
DOI:
https://doi.org/10.17188/1724733

Citation Formats

The Materials Project. Materials Data on Hf2N2O by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724733.
The Materials Project. Materials Data on Hf2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1724733
The Materials Project. 2019. "Materials Data on Hf2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1724733. https://www.osti.gov/servlets/purl/1724733. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1724733,
title = {Materials Data on Hf2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Hf–N bond distances ranging from 2.03–2.22 Å. There are one shorter (2.17 Å) and one longer (2.49 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Hf–N bond distances ranging from 2.09–2.36 Å. There are one shorter (2.07 Å) and one longer (2.26 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted corner-sharing NHf4 trigonal pyramids. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.},
doi = {10.17188/1724733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}