U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4B2N4O by Materials Project
Abstract
Ba4B2N4O crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ba4B2N4O sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent N3- and one O2- atom. There are two shorter (2.97 Å) and two longer (2.99 Å) Ba–N bond lengths. The Ba–O bond length is 2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Ba–N bond lengths are 2.83 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Ba–O bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.
- Publication Date:
- Other Number(s):
- mp-553990
- 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; B-Ba-N-O; Ba4B2N4O; crystal structure
- OSTI Identifier:
- 1267677
- DOI:
- https://doi.org/10.17188/1267677
Citation Formats
Materials Data on Ba4B2N4O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267677.
Materials Data on Ba4B2N4O by Materials Project. United States. doi:https://doi.org/10.17188/1267677
2020.
"Materials Data on Ba4B2N4O by Materials Project". United States. doi:https://doi.org/10.17188/1267677. https://www.osti.gov/servlets/purl/1267677. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1267677,
title = {Materials Data on Ba4B2N4O by Materials Project},
abstractNote = {Ba4B2N4O crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ba4B2N4O sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent N3- and one O2- atom. There are two shorter (2.97 Å) and two longer (2.99 Å) Ba–N bond lengths. The Ba–O bond length is 2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Ba–N bond lengths are 2.83 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Ba–O bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.},
doi = {10.17188/1267677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}