Materials Data on Cs3AlAs2 by Materials Project

doi:10.17188/1277000

Title: Materials Data on Cs3AlAs2 by Materials Project

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Abstract

Cs3AlAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.04 Å. In the third Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.62–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two As3- atoms. There are one shorter (3.78 Å) and one longer (3.80 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–3.74 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–3.82 Å. There are two inequivalent Al3+ sites. In the first Al3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-582723

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; Cs3AlAs2; Al-As-Cs

OSTI Identifier:: 1277000

DOI:: https://doi.org/10.17188/1277000

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                    The Materials Project. Materials Data on Cs3AlAs2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277000.

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                    The Materials Project. Materials Data on Cs3AlAs2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277000

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                    The Materials Project. 2020.  
"Materials Data on Cs3AlAs2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277000.  https://www.osti.gov/servlets/purl/1277000. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1277000,

  title        = {Materials Data on Cs3AlAs2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3AlAs2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.77–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.70–4.04 Å. In the third Cs1+ site, Cs1+ is bonded to four As3- atoms to form distorted corner-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.62–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to two As3- atoms. There are one shorter (3.78 Å) and one longer (3.80 Å) Cs–As bond lengths. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to three As3- atoms. There are a spread of Cs–As bond distances ranging from 3.63–3.74 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.61–3.82 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three As3- atoms. There are one shorter (2.37 Å) and two longer (2.46 Å) Al–As bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Al–As bond distances ranging from 2.39–2.48 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Al3+ atom. In the third As3- site, As3- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Al3+ atoms. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to six Cs1+ and one Al3+ atom.},

  doi          = {10.17188/1277000},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1277000

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