Materials Data on TeC4S4(N4Cl)2 by Materials Project

doi:10.17188/1741728

Title: Materials Data on TeC4S4(N4Cl)2 by Materials Project

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Abstract

C4TeS4(N4Cl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.55 Å. In the second N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.55 Å. In the third N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. In the fourth N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.23 Å. Te4+ is bonded in a distorted tetrahedral geometrymore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1179382

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; TeC4S4(N4Cl)2; C-Cl-N-S-Te

OSTI Identifier:: 1741728

DOI:: https://doi.org/10.17188/1741728

Citation Formats


                    The Materials Project. Materials Data on TeC4S4(N4Cl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1741728.

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                    The Materials Project. Materials Data on TeC4S4(N4Cl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1741728

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                    The Materials Project. 2020.  
"Materials Data on TeC4S4(N4Cl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1741728.  https://www.osti.gov/servlets/purl/1741728. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1741728,

  title        = {Materials Data on TeC4S4(N4Cl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C4TeS4(N4Cl)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.55 Å. In the second N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.55 Å. In the third N+1.25- site, N+1.25- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.57 Å. In the fourth N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ and one S2- atom. The N–S bond length is 3.23 Å. Te4+ is bonded in a distorted tetrahedral geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Te–S bond lengths are 2.71 Å. Both Te–Cl bond lengths are 2.48 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+1.25- atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two N+1.25-, one Te4+, and two equivalent S2- atoms. There are one shorter (1.97 Å) and one longer (3.10 Å) S–S bond lengths. Cl1- is bonded in a distorted single-bond geometry to one Te4+ atom.},

  doi          = {10.17188/1741728},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1741728

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