Materials Data on Cs3AlTe3 by Materials Project

doi:10.17188/1706772

Title: Materials Data on Cs3AlTe3 by Materials Project

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Abstract

Cs3AlTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.41 Å. In the second Cs1+ site, Cs1+ is bonded to seven Te2- atoms to form distorted CsTe7 pentagonal bipyramids that share corners with four equivalent CsTe7 pentagonal bipyramids, corners with four equivalent AlTe4 tetrahedra, edges with three equivalent CsTe7 pentagonal bipyramids, an edgeedge with one AlTe4 tetrahedra, and a faceface with one AlTe4 tetrahedra. There are a spread of Cs–Te bond distances ranging from 3.80–4.44 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.73–4.10 Å. Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent CsTe7 pentagonal bipyramids, an edgeedge with one CsTe7 pentagonal bipyramid, an edgeedge with one AlTe4 tetrahedra, and a faceface with one CsTe7 pentagonal bipyramid. There are a spread of Al–Te bond distances ranging from 2.63–2.73 Å. There are three inequivalent Te2- sites. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1193748

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; Cs3AlTe3; Al-Cs-Te

OSTI Identifier:: 1706772

DOI:: https://doi.org/10.17188/1706772

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                    The Materials Project. Materials Data on Cs3AlTe3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1706772.

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                    The Materials Project. Materials Data on Cs3AlTe3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1706772

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                    The Materials Project. 2020.  
"Materials Data on Cs3AlTe3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1706772.  https://www.osti.gov/servlets/purl/1706772. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1706772,

  title        = {Materials Data on Cs3AlTe3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3AlTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.83–4.41 Å. In the second Cs1+ site, Cs1+ is bonded to seven Te2- atoms to form distorted CsTe7 pentagonal bipyramids that share corners with four equivalent CsTe7 pentagonal bipyramids, corners with four equivalent AlTe4 tetrahedra, edges with three equivalent CsTe7 pentagonal bipyramids, an edgeedge with one AlTe4 tetrahedra, and a faceface with one AlTe4 tetrahedra. There are a spread of Cs–Te bond distances ranging from 3.80–4.44 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.73–4.10 Å. Al3+ is bonded to four Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent CsTe7 pentagonal bipyramids, an edgeedge with one CsTe7 pentagonal bipyramid, an edgeedge with one AlTe4 tetrahedra, and a faceface with one CsTe7 pentagonal bipyramid. There are a spread of Al–Te bond distances ranging from 2.63–2.73 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom.},

  doi          = {10.17188/1706772},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1706772

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