U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2NCl by Materials Project
Abstract
Ba2NCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.36 Å. N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent ClBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.
- Publication Date:
- Other Number(s):
- mp-1018099
- 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-Cl-N; Ba2NCl; crystal structure
- OSTI Identifier:
- 1350234
- DOI:
- https://doi.org/10.17188/1350234
Citation Formats
Materials Data on Ba2NCl by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350234.
Materials Data on Ba2NCl by Materials Project. United States. doi:https://doi.org/10.17188/1350234
2020.
"Materials Data on Ba2NCl by Materials Project". United States. doi:https://doi.org/10.17188/1350234. https://www.osti.gov/servlets/purl/1350234. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1350234,
title = {Materials Data on Ba2NCl by Materials Project},
abstractNote = {Ba2NCl is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to three equivalent N3- and three equivalent Cl1- atoms to form a mixture of edge and corner-sharing BaN3Cl3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–Cl bond lengths are 3.36 Å. N3- is bonded to six equivalent Ba2+ atoms to form NBa6 octahedra that share corners with six equivalent ClBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°. Cl1- is bonded to six equivalent Ba2+ atoms to form distorted ClBa6 octahedra that share corners with six equivalent NBa6 octahedra, edges with six equivalent NBa6 octahedra, and edges with six equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 13°.},
doi = {10.17188/1350234},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}