Materials Data on Tl2C3O4 by Materials Project

doi:10.17188/1268991

Title: Materials Data on Tl2C3O4 by Materials Project

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Abstract

C(TlCO2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two ethyne molecules and one TlCO2 framework. In the TlCO2 framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.57–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–2.97 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-555790

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; Tl2C3O4; C-O-Tl

OSTI Identifier:: 1268991

DOI:: https://doi.org/10.17188/1268991

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                    The Materials Project. Materials Data on Tl2C3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268991.

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                    The Materials Project. Materials Data on Tl2C3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268991

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                    The Materials Project. 2020.  
"Materials Data on Tl2C3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268991.  https://www.osti.gov/servlets/purl/1268991. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1268991,

  title        = {Materials Data on Tl2C3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C(TlCO2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two ethyne molecules and one TlCO2 framework. In the TlCO2 framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.57–3.51 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–2.97 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Tl1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom.},

  doi          = {10.17188/1268991},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268991

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