Materials Data on TeSeS(NCl)2 by Materials Project

doi:10.17188/1199638

Title: Materials Data on TeSeS(NCl)2 by Materials Project

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Abstract

TeSeS(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TeSeS(NCl)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.04 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.56 Å. Te4+ is bonded to one N1+, one Se2-, and three Cl1- atoms to form distorted corner-sharing TeSeNCl3 square pyramids. The Te–Se bond length is 2.61 Å. There are a spread of Te–Cl bond distances ranging from 2.45–2.90 Å. Se2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bondmore » geometry to one Te4+ atom.« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-23650

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; TeSeS(NCl)2; Cl-N-S-Se-Te

OSTI Identifier:: 1199638

DOI:: https://doi.org/10.17188/1199638

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                    The Materials Project. Materials Data on TeSeS(NCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199638.

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                    The Materials Project. Materials Data on TeSeS(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199638

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                    The Materials Project. 2020.  
"Materials Data on TeSeS(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199638.  https://www.osti.gov/servlets/purl/1199638. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1199638,

  title        = {Materials Data on TeSeS(NCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TeSeS(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TeSeS(NCl)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.04 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.56 Å. Te4+ is bonded to one N1+, one Se2-, and three Cl1- atoms to form distorted corner-sharing TeSeNCl3 square pyramids. The Te–Se bond length is 2.61 Å. There are a spread of Te–Cl bond distances ranging from 2.45–2.90 Å. Se2- is bonded in a 1-coordinate geometry to one N1+ and one Te4+ atom. S2- is bonded in a bent 120 degrees geometry to two N1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.},

  doi          = {10.17188/1199638},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199638

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