Materials Data on Cs2LiI3 by Materials Project

doi:10.17188/1677074

Title: Materials Data on Cs2LiI3 by Materials Project

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Abstract

Cs2LiI3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 3.95–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.91–4.20 Å. Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.79–2.86 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two equivalent Li1+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1103949

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; Cs2LiI3; Cs-I-Li

OSTI Identifier:: 1677074

DOI:: https://doi.org/10.17188/1677074

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                    The Materials Project. Materials Data on Cs2LiI3 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1677074.

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                    The Materials Project. Materials Data on Cs2LiI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1677074

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                    The Materials Project. 2018.  
"Materials Data on Cs2LiI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1677074.  https://www.osti.gov/servlets/purl/1677074. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1677074,

  title        = {Materials Data on Cs2LiI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs2LiI3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Cs–I bond distances ranging from 3.95–4.33 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.91–4.20 Å. Li1+ is bonded to four I1- atoms to form corner-sharing LiI4 tetrahedra. There are a spread of Li–I bond distances ranging from 2.79–2.86 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to three equivalent Cs1+ and two equivalent Li1+ atoms. In the third I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Li1+ atom.},

  doi          = {10.17188/1677074},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1677074

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