Materials Data on Tl4Mo(CN)8 by Materials Project

doi:10.17188/1281271

Title: Materials Data on Tl4Mo(CN)8 by Materials Project

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Abstract

Mo(Tl(CN)2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight molybdenum(6+) molecules and one Tl(CN)2 framework. In the Tl(CN)2 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.77–3.54 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight N3- atoms. There are a spread of Tl–N bond distances ranging from 2.79–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.87–3.38 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.76–3.34 Å. There are eight inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.75+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-654165

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; Tl4Mo(CN)8; C-Mo-N-Tl

OSTI Identifier:: 1281271

DOI:: https://doi.org/10.17188/1281271

Citation Formats


                    The Materials Project. Materials Data on Tl4Mo(CN)8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281271.

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                    The Materials Project. Materials Data on Tl4Mo(CN)8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281271

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                    The Materials Project. 2020.  
"Materials Data on Tl4Mo(CN)8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281271.  https://www.osti.gov/servlets/purl/1281271. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1281271,

  title        = {Materials Data on Tl4Mo(CN)8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo(Tl(CN)2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight molybdenum(6+) molecules and one Tl(CN)2 framework. In the Tl(CN)2 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.77–3.54 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight N3- atoms. There are a spread of Tl–N bond distances ranging from 2.79–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.87–3.38 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.76–3.34 Å. There are eight inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Tl1+ and one C+1.75+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Tl1+ and one C+1.75+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom.},

  doi          = {10.17188/1281271},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1281271

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