Materials Data on CsTeSe3 by Materials Project

doi:10.17188/1313240

Title: Materials Data on CsTeSe3 by Materials Project

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Abstract

CsTeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.92 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.67- atoms. There are a spread of Te–Se bond distances ranging from 2.66–3.24 Å. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Te4+, and one Se+1.67- atom. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.42 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-9462

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; CsTeSe3; Cs-Se-Te

OSTI Identifier:: 1313240

DOI:: https://doi.org/10.17188/1313240

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                    The Materials Project. Materials Data on CsTeSe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1313240.

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                    The Materials Project. Materials Data on CsTeSe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1313240

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                    The Materials Project. 2020.  
"Materials Data on CsTeSe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1313240.  https://www.osti.gov/servlets/purl/1313240. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1313240,

  title        = {Materials Data on CsTeSe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsTeSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven Se+1.67- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.92 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four Se+1.67- atoms. There are a spread of Te–Se bond distances ranging from 2.66–3.24 Å. There are three inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Te4+, and one Se+1.67- atom. In the third Se+1.67- site, Se+1.67- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Te4+, and one Se+1.67- atom. The Se–Se bond length is 2.42 Å.},

  doi          = {10.17188/1313240},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1313240

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