U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf3N2O3 by Materials Project
Abstract
Hf3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are one shorter (2.05 Å) and one longer (2.23 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.07–2.24 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.04 Å) and two longer (2.13 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.03–2.52 Å. In the third Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are one shorter (2.08 Å) and one longer (2.20 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.06–2.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinatemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-760360
- 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; Hf3N2O3; Hf-N-O
- OSTI Identifier:
- 1291610
- DOI:
- https://doi.org/10.17188/1291610
Citation Formats
The Materials Project. Materials Data on Hf3N2O3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1291610.
The Materials Project. Materials Data on Hf3N2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1291610
The Materials Project. 2020.
"Materials Data on Hf3N2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1291610. https://www.osti.gov/servlets/purl/1291610. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1291610,
title = {Materials Data on Hf3N2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are one shorter (2.05 Å) and one longer (2.23 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.07–2.24 Å. In the second Hf4+ site, Hf4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.04 Å) and two longer (2.13 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.03–2.52 Å. In the third Hf4+ site, Hf4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing HfN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are one shorter (2.08 Å) and one longer (2.20 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.06–2.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, and edges with two equivalent OHf4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Hf4+ atoms. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, and edges with two equivalent NHf4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.},
doi = {10.17188/1291610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jul 18 00:00:00 EDT 2020},
month = {Sat Jul 18 00:00:00 EDT 2020}
}