Materials Data on Cs3TaSe4 by Materials Project

doi:10.17188/1685081

Title: Materials Data on Cs3TaSe4 by Materials Project

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Abstract

Cs3TaSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.94 Å. Ta5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.41 Å) and three longer (2.42 Å) Ta–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ta5+ atom. In the second Se2- site, Se2- is bonded to five Cs1+ and one Ta5+ atom to form distorted edge-sharing SeCs5Ta octahedra. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1202490

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; Cs3TaSe4; Cs-Se-Ta

OSTI Identifier:: 1685081

DOI:: https://doi.org/10.17188/1685081

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                    The Materials Project. Materials Data on Cs3TaSe4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685081.

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                    The Materials Project. Materials Data on Cs3TaSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685081

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                    The Materials Project. 2019.  
"Materials Data on Cs3TaSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685081.  https://www.osti.gov/servlets/purl/1685081. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1685081,

  title        = {Materials Data on Cs3TaSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3TaSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.86 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.94 Å. Ta5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.41 Å) and three longer (2.42 Å) Ta–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ta5+ atom. In the second Se2- site, Se2- is bonded to five Cs1+ and one Ta5+ atom to form distorted edge-sharing SeCs5Ta octahedra. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.},

  doi          = {10.17188/1685081},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1685081

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