U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba6In2NF by Materials Project
Abstract
Ba6In2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent In, one N, and one F atom. All Ba–In bond lengths are 3.99 Å. The Ba–N bond length is 2.72 Å. The Ba–F bond length is 2.91 Å. In is bonded to twelve equivalent Ba atoms to form InBa12 cuboctahedra that share corners with twelve equivalent InBa12 cuboctahedra, faces with six equivalent InBa12 cuboctahedra, faces with four equivalent NBa6 octahedra, and faces with four equivalent FBa6 octahedra. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent FBa6 octahedra and faces with eight equivalent InBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Ba atoms to form FBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent InBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-996942
- 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-F-In-N; Ba6In2NF; crystal structure
- OSTI Identifier:
- 1317068
- DOI:
- https://doi.org/10.17188/1317068
Citation Formats
Materials Data on Ba6In2NF by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317068.
Materials Data on Ba6In2NF by Materials Project. United States. doi:https://doi.org/10.17188/1317068
2020.
"Materials Data on Ba6In2NF by Materials Project". United States. doi:https://doi.org/10.17188/1317068. https://www.osti.gov/servlets/purl/1317068. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1317068,
title = {Materials Data on Ba6In2NF by Materials Project},
abstractNote = {Ba6In2NF is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a linear geometry to four equivalent In, one N, and one F atom. All Ba–In bond lengths are 3.99 Å. The Ba–N bond length is 2.72 Å. The Ba–F bond length is 2.91 Å. In is bonded to twelve equivalent Ba atoms to form InBa12 cuboctahedra that share corners with twelve equivalent InBa12 cuboctahedra, faces with six equivalent InBa12 cuboctahedra, faces with four equivalent NBa6 octahedra, and faces with four equivalent FBa6 octahedra. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent FBa6 octahedra and faces with eight equivalent InBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. F is bonded to six equivalent Ba atoms to form FBa6 octahedra that share corners with six equivalent NBa6 octahedra and faces with eight equivalent InBa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1317068},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}