U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Hf2N2O by Materials Project
Abstract
Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Hf–N bond distances ranging from 2.03–2.22 Å. There are one shorter (2.17 Å) and one longer (2.49 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Hf–N bond distances ranging from 2.09–2.36 Å. There are one shorter (2.07 Å) and one longer (2.26 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted corner-sharing NHf4 trigonal pyramids. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.
- Publication Date:
- Other Number(s):
- mp-1178187
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Hf-N-O; Hf2N2O; crystal structure
- OSTI Identifier:
- 1724733
- DOI:
- https://doi.org/10.17188/1724733
Citation Formats
Materials Data on Hf2N2O by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1724733.
Materials Data on Hf2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1724733
2019.
"Materials Data on Hf2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1724733. https://www.osti.gov/servlets/purl/1724733. Pub date:Thu Jan 10 23:00:00 EST 2019
@article{osti_1724733,
title = {Materials Data on Hf2N2O by Materials Project},
abstractNote = {Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Hf–N bond distances ranging from 2.03–2.22 Å. There are one shorter (2.17 Å) and one longer (2.49 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Hf–N bond distances ranging from 2.09–2.36 Å. There are one shorter (2.07 Å) and one longer (2.26 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted corner-sharing NHf4 trigonal pyramids. O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.},
doi = {10.17188/1724733},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}