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Title: Materials Data on Hf3N2O3 by Materials Project

Abstract

Hf3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two equivalent N3- and four O2- atoms to form distorted HfN2O4 octahedra that share corners with four HfN2O4 octahedra and edges with six equivalent HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. Both Hf–N bond lengths are 2.14 Å. There are two shorter (2.11 Å) and two longer (2.12 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are two shorter (2.12 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.07–2.32 Å. N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. 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 in a distorted T-shaped geometry to three Hf4+more » atoms.« less

Publication Date:
Other Number(s):
mp-760007
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; Hf3N2O3; Hf-N-O
OSTI Identifier:
1291552
DOI:
10.17188/1291552

Citation Formats

The Materials Project. Materials Data on Hf3N2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291552.
The Materials Project. Materials Data on Hf3N2O3 by Materials Project. United States. doi:10.17188/1291552.
The Materials Project. 2020. "Materials Data on Hf3N2O3 by Materials Project". United States. doi:10.17188/1291552. https://www.osti.gov/servlets/purl/1291552. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1291552,
title = {Materials Data on Hf3N2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two equivalent N3- and four O2- atoms to form distorted HfN2O4 octahedra that share corners with four HfN2O4 octahedra and edges with six equivalent HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. Both Hf–N bond lengths are 2.14 Å. There are two shorter (2.11 Å) and two longer (2.12 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are two shorter (2.12 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.07–2.32 Å. N3- is bonded to four Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 trigonal pyramids. 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 in a distorted T-shaped geometry to three Hf4+ atoms.},
doi = {10.17188/1291552},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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