U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TaS2N by Materials Project
Abstract
TaNS2 is H-Phase-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with nine equivalent NS6 cuboctahedra, edges with three equivalent NS6 cuboctahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NS6 cuboctahedra. All Ta–S bond lengths are 2.49 Å. N1- is bonded to six equivalent S2- atoms to form distorted NS6 cuboctahedra that share corners with nine equivalent TaS6 pentagonal pyramids, edges with six equivalent NS6 cuboctahedra, edges with three equivalent TaS6 pentagonal pyramids, and a faceface with one TaS6 pentagonal pyramid. There are three shorter (3.44 Å) and three longer (3.45 Å) N–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and three equivalent N1- atoms.
- Publication Date:
- Other Number(s):
- mp-1208549
- 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-S-Ta; TaS2N; crystal structure
- OSTI Identifier:
- 1719818
- DOI:
- https://doi.org/10.17188/1719818
Citation Formats
Materials Data on TaS2N by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1719818.
Materials Data on TaS2N by Materials Project. United States. doi:https://doi.org/10.17188/1719818
2020.
"Materials Data on TaS2N by Materials Project". United States. doi:https://doi.org/10.17188/1719818. https://www.osti.gov/servlets/purl/1719818. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1719818,
title = {Materials Data on TaS2N by Materials Project},
abstractNote = {TaNS2 is H-Phase-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ta5+ is bonded to six equivalent S2- atoms to form distorted TaS6 pentagonal pyramids that share corners with nine equivalent NS6 cuboctahedra, edges with three equivalent NS6 cuboctahedra, edges with six equivalent TaS6 pentagonal pyramids, and a faceface with one NS6 cuboctahedra. All Ta–S bond lengths are 2.49 Å. N1- is bonded to six equivalent S2- atoms to form distorted NS6 cuboctahedra that share corners with nine equivalent TaS6 pentagonal pyramids, edges with six equivalent NS6 cuboctahedra, edges with three equivalent TaS6 pentagonal pyramids, and a faceface with one TaS6 pentagonal pyramid. There are three shorter (3.44 Å) and three longer (3.45 Å) N–S bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ and three equivalent N1- atoms.},
doi = {10.17188/1719818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}