Materials Data on TlCo(NCl)6 by Materials Project

doi:10.17188/1734239

Title: Materials Data on TlCo(NCl)6 by Materials Project

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Abstract

Co4Tl4(NCl)19(NCl)5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of five chloramine molecules and one Co4Tl4(NCl)19 ribbon oriented in the (1, 0, 0) direction. In the Co4Tl4(NCl)19 ribbon, there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a distorted single-bond geometry to one N+0.33+ atom. The Co–N bond length is 1.74 Å. In the third Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Co–N bond length. In the fourth Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) Co–N bond length. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.17–3.85 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1179462

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; TlCo(NCl)6; Cl-Co-N-Tl

OSTI Identifier:: 1734239

DOI:: https://doi.org/10.17188/1734239

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                    The Materials Project. Materials Data on TlCo(NCl)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1734239.

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                    The Materials Project. Materials Data on TlCo(NCl)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734239

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                    The Materials Project. 2020.  
"Materials Data on TlCo(NCl)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734239.  https://www.osti.gov/servlets/purl/1734239. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1734239,

  title        = {Materials Data on TlCo(NCl)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Co4Tl4(NCl)19(NCl)5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of five chloramine molecules and one Co4Tl4(NCl)19 ribbon oriented in the (1, 0, 0) direction. In the Co4Tl4(NCl)19 ribbon, there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Co–N bond length. In the second Co3+ site, Co3+ is bonded in a distorted single-bond geometry to one N+0.33+ atom. The Co–N bond length is 1.74 Å. In the third Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Co–N bond length. In the fourth Co3+ site, Co3+ is bonded in a 2-coordinate geometry to two N+0.33+ atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) Co–N bond length. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.17–3.85 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.11–3.93 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to five Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.27–3.86 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.16–3.30 Å. There are nineteen inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the second N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the third N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.67 Å. In the fourth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fifth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the sixth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.67 Å. In the seventh N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the eighth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the ninth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the tenth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.69 Å. In the eleventh N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the twelfth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. In the thirteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the fourteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.66 Å. In the fifteenth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.68 Å. In the sixteenth N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.65 Å. In the seventeenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.68 Å. In the eighteenth N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.70 Å. In the nineteenth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to one Co3+ and one Cl1- atom. The N–Cl bond length is 1.65 Å. There are nineteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tl1+ and one N+0.33+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to two Tl1+ and one N+0.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Tl1+ and one N+0.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tl1+ and one N+0.33+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl1+ and one N+0.33+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Tl1+ and one N+0.33+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one N+0.33+ atom.},

  doi          = {10.17188/1734239},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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