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Title: Materials Data on Hf2N2O by Materials Project

Abstract

Hf2ON2 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.07 Å) and three longer (2.09 Å) Hf–N bond lengths. In the second Hf4+ site, Hf4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form HfN3O3 octahedra that share corners with three equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. All Hf–N bond lengths are 2.20 Å. All Hf–O bond lengths are 2.11 Å. In the third Hf4+ site, Hf4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN3O3 octahedra. All Hf–N bond lengths are 2.22 Å. Both Hf–O bond lengths are 2.09 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four HfN4 tetrahedra and edges with six HfN3O3 octahedra. There are a spread of Hf–Nmore » bond distances ranging from 2.19–2.22 Å. Both Hf–O bond lengths are 2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.08 Å) and three longer (2.10 Å) Hf–N bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN4 tetrahedra and edges with six equivalent HfN4O2 octahedra. All Hf–N bond lengths are 2.21 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted edge-sharing NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf4+ atoms.« less

Publication Date:
Other Number(s):
mp-775787
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:
1303599
DOI:
https://doi.org/10.17188/1303599

Citation Formats

The Materials Project. Materials Data on Hf2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303599.
The Materials Project. Materials Data on Hf2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1303599
The Materials Project. 2020. "Materials Data on Hf2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1303599. https://www.osti.gov/servlets/purl/1303599. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1303599,
title = {Materials Data on Hf2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2ON2 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.07 Å) and three longer (2.09 Å) Hf–N bond lengths. In the second Hf4+ site, Hf4+ is bonded to three equivalent N3- and three equivalent O2- atoms to form HfN3O3 octahedra that share corners with three equivalent HfN4 tetrahedra and edges with six HfN4O2 octahedra. All Hf–N bond lengths are 2.20 Å. All Hf–O bond lengths are 2.11 Å. In the third Hf4+ site, Hf4+ is bonded to four equivalent N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four equivalent HfN4 tetrahedra and edges with six HfN3O3 octahedra. All Hf–N bond lengths are 2.22 Å. Both Hf–O bond lengths are 2.09 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form HfN4O2 octahedra that share corners with four HfN4 tetrahedra and edges with six HfN3O3 octahedra. There are a spread of Hf–N bond distances ranging from 2.19–2.22 Å. Both Hf–O bond lengths are 2.10 Å. In the fifth Hf4+ site, Hf4+ is bonded to four N3- atoms to form corner-sharing HfN4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are one shorter (2.08 Å) and three longer (2.10 Å) Hf–N bond lengths. In the sixth Hf4+ site, Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN4 tetrahedra and edges with six equivalent HfN4O2 octahedra. All Hf–N bond lengths are 2.21 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form a mixture of distorted corner and edge-sharing NHf4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Hf4+ atoms to form distorted edge-sharing NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf4+ atoms.},
doi = {10.17188/1303599},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}