Materials Data on TeC2Se2(N2Cl)2 by Materials Project

doi:10.17188/1753934

Title: Materials Data on TeC2Se2(N2Cl)2 by Materials Project

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Abstract

C2TeSe2(N2Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2TeSe2(N2Cl)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.91 Å. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.78 Å. Te4+ is bonded in a 3-coordinate geometry to two Se2- and one Cl1- atom. There are one shorter (2.56 Å) and one longer (2.83 Å) Te–Se bond lengths. The Te–Cl bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1192430

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; TeC2Se2(N2Cl)2; C-Cl-N-Se-Te

OSTI Identifier:: 1753934

DOI:: https://doi.org/10.17188/1753934

Citation Formats


                    The Materials Project. Materials Data on TeC2Se2(N2Cl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753934.

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                    The Materials Project. Materials Data on TeC2Se2(N2Cl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753934

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                    The Materials Project. 2020.  
"Materials Data on TeC2Se2(N2Cl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753934.  https://www.osti.gov/servlets/purl/1753934. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1753934,

  title        = {Materials Data on TeC2Se2(N2Cl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C2TeSe2(N2Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two C2TeSe2(N2Cl)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.50- atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.91 Å. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.78 Å. Te4+ is bonded in a 3-coordinate geometry to two Se2- and one Cl1- atom. There are one shorter (2.56 Å) and one longer (2.83 Å) Te–Se bond lengths. The Te–Cl bond length is 2.50 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N+1.50-, one Te4+, and one Cl1- atom. The Se–Cl bond length is 2.20 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N+1.50- and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.},

  doi          = {10.17188/1753934},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753934

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