Materials Data on Tc3C4NCl6 by Materials Project
Abstract
(TcCl2)3C4N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four C4N clusters and four TcCl2 clusters. In each C4N cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. N3- is bonded in a 4-coordinate geometry to four C4+ atoms. In each TcCl2 cluster, there are three inequivalent Tc+2.33- sites. In the first Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.30–2.37 Å. In the second Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.37 Å) and one longermore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1201503
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Tc3C4NCl6; C-Cl-N-Tc
- OSTI Identifier:
- 1750903
- DOI:
- https://doi.org/10.17188/1750903
Citation Formats
The Materials Project. Materials Data on Tc3C4NCl6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1750903.
The Materials Project. Materials Data on Tc3C4NCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1750903
The Materials Project. 2020.
"Materials Data on Tc3C4NCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1750903. https://www.osti.gov/servlets/purl/1750903. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1750903,
title = {Materials Data on Tc3C4NCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {(TcCl2)3C4N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four C4N clusters and four TcCl2 clusters. In each C4N cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.56 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.58 Å. N3- is bonded in a 4-coordinate geometry to four C4+ atoms. In each TcCl2 cluster, there are three inequivalent Tc+2.33- sites. In the first Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.30–2.37 Å. In the second Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Tc–Cl bond lengths. In the third Tc+2.33- site, Tc+2.33- is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.31–2.37 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Tc+2.33- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tc+2.33- atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+2.33- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+2.33- atom.},
doi = {10.17188/1750903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}