U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaZrN2 by Materials Project
Abstract
BaZrN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing BaN5 square pyramids. There are one shorter (2.78 Å) and four longer (2.98 Å) Ba–N bond lengths. Zr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There are one shorter (2.01 Å) and four longer (2.23 Å) Zr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent Ba2+ and one Zr4+ atom to form distorted NBa5Zr octahedra that share corners with four equivalent NBa5Zr octahedra, corners with four equivalent NZr4 trigonal pyramids, and edges with eight equivalent NBa5Zr octahedra. The corner-sharing octahedral tilt angles are 7°. In the second N3- site, N3- is bonded to four equivalent Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent NBa5Zr octahedra, corners with four equivalent NZr4 trigonal pyramids, and edges with four equivalent NZr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°.
- Publication Date:
- Other Number(s):
- mp-3104
- 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; Ba-N-Zr; BaZrN2; crystal structure
- OSTI Identifier:
- 1205369
- DOI:
- https://doi.org/10.17188/1205369
Citation Formats
Materials Data on BaZrN2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205369.
Materials Data on BaZrN2 by Materials Project. United States. doi:https://doi.org/10.17188/1205369
2020.
"Materials Data on BaZrN2 by Materials Project". United States. doi:https://doi.org/10.17188/1205369. https://www.osti.gov/servlets/purl/1205369. Pub date:Wed Jul 15 20:00:00 EDT 2020
@article{osti_1205369,
title = {Materials Data on BaZrN2 by Materials Project},
abstractNote = {BaZrN2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of edge and corner-sharing BaN5 square pyramids. There are one shorter (2.78 Å) and four longer (2.98 Å) Ba–N bond lengths. Zr4+ is bonded in a 5-coordinate geometry to five N3- atoms. There are one shorter (2.01 Å) and four longer (2.23 Å) Zr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five equivalent Ba2+ and one Zr4+ atom to form distorted NBa5Zr octahedra that share corners with four equivalent NBa5Zr octahedra, corners with four equivalent NZr4 trigonal pyramids, and edges with eight equivalent NBa5Zr octahedra. The corner-sharing octahedral tilt angles are 7°. In the second N3- site, N3- is bonded to four equivalent Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent NBa5Zr octahedra, corners with four equivalent NZr4 trigonal pyramids, and edges with four equivalent NZr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 71°.},
doi = {10.17188/1205369},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}