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Title: Materials Data on Hf2N2O by Materials Project

Abstract

Hf2ON2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Hf–N bond distances ranging from 2.10–2.48 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.17–2.63 Å. There are two shorter (2.01 Å) and one longer (2.21 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf6 octahedra, corners with four equivalent NHf4 tetrahedra, and edges with five equivalent NHf6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. In the second N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share corners with two equivalent NHf6 octahedra, corners with two equivalent NHf4 tetrahedra, edges with six equivalent NHf6 octahedra, and edges with five equivalent NHf4more » tetrahedra. The corner-sharing octahedral tilt angles are 4°. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf4+ atoms.« less

Publication Date:
Other Number(s):
mp-776205
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:
1304182
DOI:
10.17188/1304182

Citation Formats

The Materials Project. Materials Data on Hf2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304182.
The Materials Project. Materials Data on Hf2N2O by Materials Project. United States. doi:10.17188/1304182.
The Materials Project. 2020. "Materials Data on Hf2N2O by Materials Project". United States. doi:10.17188/1304182. https://www.osti.gov/servlets/purl/1304182. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1304182,
title = {Materials Data on Hf2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2ON2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Hf–N bond distances ranging from 2.10–2.48 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.17–2.63 Å. There are two shorter (2.01 Å) and one longer (2.21 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf6 octahedra, corners with four equivalent NHf4 tetrahedra, and edges with five equivalent NHf6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. In the second N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share corners with two equivalent NHf6 octahedra, corners with two equivalent NHf4 tetrahedra, edges with six equivalent NHf6 octahedra, and edges with five equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf4+ atoms.},
doi = {10.17188/1304182},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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