U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on TcC4NO4 by Materials Project
Abstract
(TcCO4)2C4NC2N crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two n-methyl methanimine molecules, two C4N clusters, and four TcCO4 clusters. In each C4N cluster, there are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.70 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.38 Å. N3- is bonded in a 2-coordinate geometry to four C+3.50+ atoms. In each TcCO4 cluster, Tc3- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Tc–O bond distances ranging from 1.71–1.91 Å. C+3.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tc3- and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the fourthmore »
- Publication Date:
- Other Number(s):
- mp-1199543
- 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; C-N-O-Tc; TcC4NO4; crystal structure
- OSTI Identifier:
- 1732085
- DOI:
- https://doi.org/10.17188/1732085
Citation Formats
Materials Data on TcC4NO4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1732085.
Materials Data on TcC4NO4 by Materials Project. United States. doi:https://doi.org/10.17188/1732085
2019.
"Materials Data on TcC4NO4 by Materials Project". United States. doi:https://doi.org/10.17188/1732085. https://www.osti.gov/servlets/purl/1732085. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1732085,
title = {Materials Data on TcC4NO4 by Materials Project},
abstractNote = {(TcCO4)2C4NC2N crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two n-methyl methanimine molecules, two C4N clusters, and four TcCO4 clusters. In each C4N cluster, there are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.70 Å. In the second C+3.50+ site, C+3.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.38 Å. N3- is bonded in a 2-coordinate geometry to four C+3.50+ atoms. In each TcCO4 cluster, Tc3- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Tc–O bond distances ranging from 1.71–1.91 Å. C+3.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Tc3- and one C+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc3- atom.},
doi = {10.17188/1732085},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}