U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ta2N3O by Materials Project
Abstract
Ta2N3O crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.67- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent ON6O2 hexagonal bipyramids, edges with three equivalent TaN6 pentagonal pyramids, and faces with two equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.10 Å. N+2.67- is bonded in a distorted square co-planar geometry to four equivalent Ta5+ and two equivalent O2- atoms. Both N–O bond lengths are 2.72 Å. O2- is bonded to six equivalent N+2.67- and two equivalent O2- atoms to form ON6O2 hexagonal bipyramids that share corners with eight equivalent ON6O2 hexagonal bipyramids and edges with twelve equivalent TaN6 pentagonal pyramids. Both O–O bond lengths are 2.80 Å.
- Publication Date:
- Other Number(s):
- mp-1019262
- 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; N-O-Ta; Ta2N3O; crystal structure
- OSTI Identifier:
- 1350910
- DOI:
- https://doi.org/10.17188/1350910
Citation Formats
Materials Data on Ta2N3O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350910.
Materials Data on Ta2N3O by Materials Project. United States. doi:https://doi.org/10.17188/1350910
2020.
"Materials Data on Ta2N3O by Materials Project". United States. doi:https://doi.org/10.17188/1350910. https://www.osti.gov/servlets/purl/1350910. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1350910,
title = {Materials Data on Ta2N3O by Materials Project},
abstractNote = {Ta2N3O crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.67- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent ON6O2 hexagonal bipyramids, edges with three equivalent TaN6 pentagonal pyramids, and faces with two equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.10 Å. N+2.67- is bonded in a distorted square co-planar geometry to four equivalent Ta5+ and two equivalent O2- atoms. Both N–O bond lengths are 2.72 Å. O2- is bonded to six equivalent N+2.67- and two equivalent O2- atoms to form ON6O2 hexagonal bipyramids that share corners with eight equivalent ON6O2 hexagonal bipyramids and edges with twelve equivalent TaN6 pentagonal pyramids. Both O–O bond lengths are 2.80 Å.},
doi = {10.17188/1350910},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}