U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaSiN2 by Materials Project
Abstract
BaSiN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–2.94 Å. Si4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SiN4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.79 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ba2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NBa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.
- Publication Date:
- Other Number(s):
- mp-3777
- 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-Si; BaSiN2; crystal structure
- OSTI Identifier:
- 1207414
- DOI:
- https://doi.org/10.17188/1207414
Citation Formats
Materials Data on BaSiN2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207414.
Materials Data on BaSiN2 by Materials Project. United States. doi:https://doi.org/10.17188/1207414
2020.
"Materials Data on BaSiN2 by Materials Project". United States. doi:https://doi.org/10.17188/1207414. https://www.osti.gov/servlets/purl/1207414. Pub date:Tue Jul 14 20:00:00 EDT 2020
@article{osti_1207414,
title = {Materials Data on BaSiN2 by Materials Project},
abstractNote = {BaSiN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–2.94 Å. Si4+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing SiN4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.79 Å) Si–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ba2+ and two equivalent Si4+ atoms to form a mixture of distorted edge and corner-sharing NBa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 29–53°. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.},
doi = {10.17188/1207414},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}