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Title: Materials Data on Hf2N2O by Materials Project

Abstract

Hf2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–N bond distances ranging from 2.06–2.15 Å. Both Hf–O bond lengths are 2.35 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 2.14–2.31 Å. There are two shorter (2.18 Å) and one longer (2.46 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.10–2.36 Å. There are one shorter (2.21 Å) and one longer (2.71 Å) Hf–O bond lengths. There are three 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 OHf6 octahedra, corners with four NHf4 tetrahedra, an edgeedge withmore » one OHf6 octahedra, and an edgeedge with one NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 tetrahedra that share a cornercorner with one OHf6 octahedra, corners with four NHf4 tetrahedra, edges with two equivalent OHf6 octahedra, and edges with two equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded to six Hf4+ atoms to form distorted OHf6 octahedra that share corners with six NHf4 tetrahedra, edges with two equivalent OHf6 octahedra, and edges with six NHf4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-755314
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:
1289898
DOI:
https://doi.org/10.17188/1289898

Citation Formats

The Materials Project. Materials Data on Hf2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289898.
The Materials Project. Materials Data on Hf2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1289898
The Materials Project. 2020. "Materials Data on Hf2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1289898. https://www.osti.gov/servlets/purl/1289898. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1289898,
title = {Materials Data on Hf2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–N bond distances ranging from 2.06–2.15 Å. Both Hf–O bond lengths are 2.35 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 2.14–2.31 Å. There are two shorter (2.18 Å) and one longer (2.46 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.10–2.36 Å. There are one shorter (2.21 Å) and one longer (2.71 Å) Hf–O bond lengths. There are three 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 OHf6 octahedra, corners with four NHf4 tetrahedra, an edgeedge with one OHf6 octahedra, and an edgeedge with one NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. In the second N3- site, N3- is bonded to four Hf4+ atoms to form NHf4 tetrahedra that share a cornercorner with one OHf6 octahedra, corners with four NHf4 tetrahedra, edges with two equivalent OHf6 octahedra, and edges with two equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded to six Hf4+ atoms to form distorted OHf6 octahedra that share corners with six NHf4 tetrahedra, edges with two equivalent OHf6 octahedra, and edges with six NHf4 tetrahedra.},
doi = {10.17188/1289898},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}