Materials Data on Cs3Te22 by Materials Project

doi:10.17188/1738537

Title: Materials Data on Cs3Te22 by Materials Project

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Abstract

Cs3Te22 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te+0.14- atoms. All Cs–Te bond lengths are 3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.13–4.37 Å. There are four inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Te+0.14- atoms. There are one shorter (2.82 Å) and one longer (2.84 Å) Te–Te bond lengths. In the second Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (3.46 Å) and one longer (3.48 Å) Te–Te bond lengths. In the third Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two equivalent Cs1+ and five Te+0.14- atoms. There are two shorter (3.01 Å) and one longer (3.11 Å) Te–Te bond lengths. In the fourth Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms.

Publication Date:: 2020-05-03

Other Number(s):: mp-1191593

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Cs-Te; Cs3Te22; crystal structure

OSTI Identifier:: 1738537

DOI:: https://doi.org/10.17188/1738537

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                    Materials Data on Cs3Te22 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738537.

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                    Materials Data on Cs3Te22 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738537

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                    2020.  
"Materials Data on Cs3Te22 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738537.  https://www.osti.gov/servlets/purl/1738537. Pub date:Sun May 03 04:00:00 UTC 2020

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@article{osti_1738537,

  title        = {Materials Data on Cs3Te22 by Materials Project},

  
  abstractNote = {Cs3Te22 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te+0.14- atoms. All Cs–Te bond lengths are 3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to sixteen Te+0.14- atoms. There are a spread of Cs–Te bond distances ranging from 4.13–4.37 Å. There are four inequivalent Te+0.14- sites. In the first Te+0.14- site, Te+0.14- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and two equivalent Te+0.14- atoms. There are one shorter (2.82 Å) and one longer (2.84 Å) Te–Te bond lengths. In the second Te+0.14- site, Te+0.14- is bonded in a 6-coordinate geometry to two Cs1+ and four Te+0.14- atoms. There are one shorter (3.46 Å) and one longer (3.48 Å) Te–Te bond lengths. In the third Te+0.14- site, Te+0.14- is bonded in a 7-coordinate geometry to two equivalent Cs1+ and five Te+0.14- atoms. There are two shorter (3.01 Å) and one longer (3.11 Å) Te–Te bond lengths. In the fourth Te+0.14- site, Te+0.14- is bonded in a distorted octahedral geometry to six Te+0.14- atoms.},

  doi          = {10.17188/1738537},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1738537

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