U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NiW3N by Materials Project
Abstract
W3NiN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to three equivalent Ni and two equivalent N atoms. There are a spread of W–Ni bond distances ranging from 2.49–2.65 Å. There are one shorter (2.11 Å) and one longer (2.22 Å) W–N bond lengths. In the second W site, W is bonded in a 2-coordinate geometry to three equivalent Ni and two equivalent N atoms. There are a spread of W–Ni bond distances ranging from 2.44–3.03 Å. Both W–N bond lengths are 2.08 Å. Ni is bonded in a 9-coordinate geometry to nine W atoms. N is bonded to six W atoms to form corner-sharing NW6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°.
- Publication Date:
- Other Number(s):
- mp-1210158
- 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; N-Ni-W; NiW3N; crystal structure
- OSTI Identifier:
- 1716991
- DOI:
- https://doi.org/10.17188/1716991
Citation Formats
Materials Data on NiW3N by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1716991.
Materials Data on NiW3N by Materials Project. United States. doi:https://doi.org/10.17188/1716991
2019.
"Materials Data on NiW3N by Materials Project". United States. doi:https://doi.org/10.17188/1716991. https://www.osti.gov/servlets/purl/1716991. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1716991,
title = {Materials Data on NiW3N by Materials Project},
abstractNote = {W3NiN is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to three equivalent Ni and two equivalent N atoms. There are a spread of W–Ni bond distances ranging from 2.49–2.65 Å. There are one shorter (2.11 Å) and one longer (2.22 Å) W–N bond lengths. In the second W site, W is bonded in a 2-coordinate geometry to three equivalent Ni and two equivalent N atoms. There are a spread of W–Ni bond distances ranging from 2.44–3.03 Å. Both W–N bond lengths are 2.08 Å. Ni is bonded in a 9-coordinate geometry to nine W atoms. N is bonded to six W atoms to form corner-sharing NW6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°.},
doi = {10.17188/1716991},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}