Materials Data on TcC4NO4 by Materials Project

doi:10.17188/1733033

Title: Materials Data on TcC4NO4 by Materials Project

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Abstract

(TcCO4)2C4NC2N crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two aziridine 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 distorted single-bond geometry to one N3- atom. The C–N bond length is 1.74 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 1.37 Å. N3- is bonded in a distorted bent 150 degrees 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 1.71–1.89 Å. C+3.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.32 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.more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1179090

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; TcC4NO4; C-N-O-Tc

OSTI Identifier:: 1733033

DOI:: https://doi.org/10.17188/1733033

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                    The Materials Project. Materials Data on TcC4NO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1733033.

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                    The Materials Project. Materials Data on TcC4NO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1733033

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                    The Materials Project. 2020.  
"Materials Data on TcC4NO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1733033.  https://www.osti.gov/servlets/purl/1733033. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1733033,

  title        = {Materials Data on TcC4NO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(TcCO4)2C4NC2N crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two aziridine 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 distorted single-bond geometry to one N3- atom. The C–N bond length is 1.74 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 1.37 Å. N3- is bonded in a distorted bent 150 degrees 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 1.71–1.89 Å. C+3.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.32 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          = {10.17188/1733033},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1733033

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