Materials Data on Cs3LaI6 by Materials Project

doi:10.17188/1753363

Title: Materials Data on Cs3LaI6 by Materials Project

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Abstract

Cs3LaI6 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (4.02 Å) and four longer (4.03 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.55 Å. La3+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (3.17 Å) and four longer (3.19 Å) La–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and one La3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1188821

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; Cs3LaI6; Cs-I-La

OSTI Identifier:: 1753363

DOI:: https://doi.org/10.17188/1753363

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                    The Materials Project. Materials Data on Cs3LaI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753363.

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                    The Materials Project. Materials Data on Cs3LaI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753363

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                    The Materials Project. 2020.  
"Materials Data on Cs3LaI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753363.  https://www.osti.gov/servlets/purl/1753363. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1753363,

  title        = {Materials Data on Cs3LaI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3LaI6 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (4.02 Å) and four longer (4.03 Å) Cs–I bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 3.92–4.55 Å. La3+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (3.17 Å) and four longer (3.19 Å) La–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and one La3+ atom.},

  doi          = {10.17188/1753363},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1753363

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