Materials Data on TeS7Cl2 by Materials Project

doi:10.17188/1281753

Title: Materials Data on TeS7Cl2 by Materials Project

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Abstract

TeS7Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Te4+ is bonded in a see-saw-like geometry to two equivalent S+0.29- and two Cl1- atoms. Both Te–S bond lengths are 2.51 Å. There are one shorter (2.45 Å) and one longer (2.54 Å) Te–Cl bond lengths. There are four inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two S+0.29- and one Cl1- atom. There are one shorter (2.06 Å) and one longer (2.09 Å) S–S bond lengths. The S–Cl bond length is 3.87 Å. In the second S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to one Te4+, one S+0.29-, and one Cl1- atom. The S–S bond length is 2.01 Å. The S–Cl bond length is 3.23 Å. In the third S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two equivalent S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 5-coordinate geometry to two S+0.29- and three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 3.43–3.77 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-672186

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; TeS7Cl2; Cl-S-Te

OSTI Identifier:: 1281753

DOI:: https://doi.org/10.17188/1281753

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                    The Materials Project. Materials Data on TeS7Cl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281753.

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                    The Materials Project. Materials Data on TeS7Cl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281753

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                    The Materials Project. 2020.  
"Materials Data on TeS7Cl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281753.  https://www.osti.gov/servlets/purl/1281753. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1281753,

  title        = {Materials Data on TeS7Cl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TeS7Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Te4+ is bonded in a see-saw-like geometry to two equivalent S+0.29- and two Cl1- atoms. Both Te–S bond lengths are 2.51 Å. There are one shorter (2.45 Å) and one longer (2.54 Å) Te–Cl bond lengths. There are four inequivalent S+0.29- sites. In the first S+0.29- site, S+0.29- is bonded in a 2-coordinate geometry to two S+0.29- and one Cl1- atom. There are one shorter (2.06 Å) and one longer (2.09 Å) S–S bond lengths. The S–Cl bond length is 3.87 Å. In the second S+0.29- site, S+0.29- is bonded in a 1-coordinate geometry to one Te4+, one S+0.29-, and one Cl1- atom. The S–S bond length is 2.01 Å. The S–Cl bond length is 3.23 Å. In the third S+0.29- site, S+0.29- is bonded in a distorted water-like geometry to two equivalent S+0.29- atoms. In the fourth S+0.29- site, S+0.29- is bonded in a 5-coordinate geometry to two S+0.29- and three Cl1- atoms. There are a spread of S–Cl bond distances ranging from 3.43–3.77 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and six S+0.29- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te4+ and four equivalent S+0.29- atoms.},

  doi          = {10.17188/1281753},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1281753

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