Materials Data on Cs6InAs3 by Materials Project

doi:10.17188/1198749

Title: Materials Data on Cs6InAs3 by Materials Project

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Abstract

Cs6InAs3 crystallizes in the monoclinic P2_1/m 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 3.86–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–4.22 Å. In the third 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 3.82–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.63–3.95 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.84–4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 trigonal pyramids. There are a spread of Cs–As bond distances ranging from 3.74–3.83more »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-22506

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; Cs6InAs3; As-Cs-In

OSTI Identifier:: 1198749

DOI:: https://doi.org/10.17188/1198749

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                    The Materials Project. Materials Data on Cs6InAs3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198749.

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                    The Materials Project. Materials Data on Cs6InAs3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1198749

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                    The Materials Project. 2020.  
"Materials Data on Cs6InAs3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1198749.  https://www.osti.gov/servlets/purl/1198749. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1198749,

  title        = {Materials Data on Cs6InAs3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs6InAs3 crystallizes in the monoclinic P2_1/m 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 3.86–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.69–4.22 Å. In the third 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 3.82–4.03 Å. In the fourth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 tetrahedra. There are a spread of Cs–As bond distances ranging from 3.63–3.95 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.84–4.07 Å. In the sixth Cs1+ site, Cs1+ is bonded to four As3- atoms to form a mixture of distorted corner and edge-sharing CsAs4 trigonal pyramids. There are a spread of Cs–As bond distances ranging from 3.74–3.83 Å. In3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of In–As bond distances ranging from 2.64–2.71 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one In3+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to ten Cs1+ and one In3+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one In3+ atom.},

  doi          = {10.17188/1198749},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1198749

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