Materials Data on Tl4Fe(CN)6 by Materials Project

doi:10.17188/1281273

Title: Materials Data on Tl4Fe(CN)6 by Materials Project

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Abstract

Fe(Tl2(CN)3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two iron molecules and one Tl2(CN)3 framework. In the Tl2(CN)3 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.84–3.50 Å. In the second Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.91–3.18 Å. In the third Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.92–3.32 Å. In the fourth 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 2.83–3.61 Å. There are six inequivalent C+1.83+ sites. In the first C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the second C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å.more »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-654202

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; Tl4Fe(CN)6; C-Fe-N-Tl

OSTI Identifier:: 1281273

DOI:: https://doi.org/10.17188/1281273

Citation Formats


                    The Materials Project. Materials Data on Tl4Fe(CN)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281273.

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                    The Materials Project. Materials Data on Tl4Fe(CN)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281273

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                    The Materials Project. 2020.  
"Materials Data on Tl4Fe(CN)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281273.  https://www.osti.gov/servlets/purl/1281273. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1281273,

  title        = {Materials Data on Tl4Fe(CN)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Fe(Tl2(CN)3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two iron molecules and one Tl2(CN)3 framework. In the Tl2(CN)3 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.84–3.50 Å. In the second Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.91–3.18 Å. In the third Tl1+ site, Tl1+ is bonded to six N3- atoms to form distorted edge-sharing TlN6 octahedra. There are a spread of Tl–N bond distances ranging from 2.92–3.32 Å. In the fourth 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 2.83–3.61 Å. There are six inequivalent C+1.83+ sites. In the first C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the second C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the third C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the fifth C+1.83+ site, C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. In the sixth C+1.83+ site, C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to four Tl1+ and one C+1.83+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.83+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.83+ atom.},

  doi          = {10.17188/1281273},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1281273

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