Materials Data on Tl(CO)2 by Materials Project

doi:10.17188/1277586

Title: Materials Data on Tl(CO)2 by Materials Project

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Abstract

CTlCO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four ethyne molecules and two TlCO2 sheets oriented in the (0, 0, 1) direction. In each TlCO2 sheet, there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–2.84 Å. In the second Tl3+ site, Tl3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.09 Å. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ 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. In the second C+0.50+ site, C+0.50+ 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 Tl3+ and one C+0.50+ atom. In the second O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-607841

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; Tl(CO)2; C-O-Tl

OSTI Identifier:: 1277586

DOI:: https://doi.org/10.17188/1277586

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                    The Materials Project. Materials Data on Tl(CO)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277586.

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                    The Materials Project. Materials Data on Tl(CO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277586

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                    The Materials Project. 2020.  
"Materials Data on Tl(CO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277586.  https://www.osti.gov/servlets/purl/1277586. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1277586,

  title        = {Materials Data on Tl(CO)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CTlCO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four ethyne molecules and two TlCO2 sheets oriented in the (0, 0, 1) direction. In each TlCO2 sheet, there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–2.84 Å. In the second Tl3+ site, Tl3+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.09 Å. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ 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. In the second C+0.50+ site, C+0.50+ 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 Tl3+ and one C+0.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tl3+ and one C+0.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tl3+ and one C+0.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl3+ and one C+0.50+ atom.},

  doi          = {10.17188/1277586},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277586

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