U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TaN2 by Materials Project
Abstract
TaN2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.50- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent NN8 hexagonal bipyramids, edges with three equivalent TaN6 pentagonal pyramids, and faces with two equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.11 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to eight N+2.50- atoms to form NN8 hexagonal bipyramids that share corners with eight equivalent NN8 hexagonal bipyramids and edges with twelve equivalent TaN6 pentagonal pyramids. There are six shorter (2.73 Å) and two longer (2.80 Å) N–N bond lengths. In the second N+2.50- site, N+2.50- is bonded in a square co-planar geometry to four equivalent Ta5+ and two equivalent N+2.50- atoms.
- Publication Date:
- Other Number(s):
- mp-1019271
- 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-Ta; TaN2; crystal structure
- OSTI Identifier:
- 1350808
- DOI:
- https://doi.org/10.17188/1350808
Citation Formats
Materials Data on TaN2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350808.
Materials Data on TaN2 by Materials Project. United States. doi:https://doi.org/10.17188/1350808
2020.
"Materials Data on TaN2 by Materials Project". United States. doi:https://doi.org/10.17188/1350808. https://www.osti.gov/servlets/purl/1350808. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1350808,
title = {Materials Data on TaN2 by Materials Project},
abstractNote = {TaN2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent N+2.50- atoms to form distorted TaN6 pentagonal pyramids that share corners with six equivalent TaN6 pentagonal pyramids, edges with six equivalent NN8 hexagonal bipyramids, edges with three equivalent TaN6 pentagonal pyramids, and faces with two equivalent TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.11 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded to eight N+2.50- atoms to form NN8 hexagonal bipyramids that share corners with eight equivalent NN8 hexagonal bipyramids and edges with twelve equivalent TaN6 pentagonal pyramids. There are six shorter (2.73 Å) and two longer (2.80 Å) N–N bond lengths. In the second N+2.50- site, N+2.50- is bonded in a square co-planar geometry to four equivalent Ta5+ and two equivalent N+2.50- atoms.},
doi = {10.17188/1350808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}