Materials Data on CsCaI3 by Materials Project

doi:10.17188/1744258

Title: Materials Data on CsCaI3 by Materials Project

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Abstract

CsCaI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.26 Å. Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Ca2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1213688

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; CsCaI3; Ca-Cs-I

OSTI Identifier:: 1744258

DOI:: https://doi.org/10.17188/1744258

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                    The Materials Project. Materials Data on CsCaI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744258.

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                    The Materials Project. Materials Data on CsCaI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744258

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                    The Materials Project. 2020.  
"Materials Data on CsCaI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744258.  https://www.osti.gov/servlets/purl/1744258. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1744258,

  title        = {Materials Data on CsCaI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsCaI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.26 Å. Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Ca2+ atoms.},

  doi          = {10.17188/1744258},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1744258

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