Materials Data on Tl2Zn(CN)4 by Materials Project

doi:10.17188/1281200

Title: Materials Data on Tl2Zn(CN)4 by Materials Project

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Abstract

Zn(Tl(CN)2)2 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of one Tl(CN)2 framework and sixty-four zinc molecules. In the Tl(CN)2 framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six N3- atoms to form edge-sharing TlN6 octahedra. There are three shorter (2.94 Å) and three longer (2.99 Å) Tl–N bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Tl–N bond distances ranging from 2.86–3.36 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site,more »« less

Authors:: The Materials Project

Publication Date:: 2014-06-28

Other Number(s):: mp-652856

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; Tl2Zn(CN)4; C-N-Tl-Zn

OSTI Identifier:: 1281200

DOI:: https://doi.org/10.17188/1281200

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                    The Materials Project. Materials Data on Tl2Zn(CN)4 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1281200.

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                    The Materials Project. Materials Data on Tl2Zn(CN)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281200

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                    The Materials Project. 2014.  
"Materials Data on Tl2Zn(CN)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281200.  https://www.osti.gov/servlets/purl/1281200. Pub date:Sat Jun 28 00:00:00 EDT 2014

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@article{osti_1281200,

  title        = {Materials Data on Tl2Zn(CN)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn(Tl(CN)2)2 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of one Tl(CN)2 framework and sixty-four zinc molecules. In the Tl(CN)2 framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six N3- atoms to form edge-sharing TlN6 octahedra. There are three shorter (2.94 Å) and three longer (2.99 Å) Tl–N bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Tl–N bond distances ranging from 2.86–3.36 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom.},

  doi          = {10.17188/1281200},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1281200

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