Materials Data on CaPbI6 by Materials Project

doi:10.17188/1300770

Title: Materials Data on CaPbI6 by Materials Project

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Abstract

CaPbI6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to five I1- atoms to form corner-sharing CaI5 trigonal bipyramids. There are a spread of Ca–I bond distances ranging from 3.08–3.23 Å. Pb4+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Pb–I bond distances ranging from 3.08–3.64 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Pb4+ and one I1- atom. The I–I bond length is 2.97 Å. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Pb4+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.92 Å. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ca2+ and one I1- atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-771691

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; CaPbI6; Ca-I-Pb

OSTI Identifier:: 1300770

DOI:: https://doi.org/10.17188/1300770

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                    The Materials Project. Materials Data on CaPbI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300770.

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                    The Materials Project. Materials Data on CaPbI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300770

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                    The Materials Project. 2020.  
"Materials Data on CaPbI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300770.  https://www.osti.gov/servlets/purl/1300770. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1300770,

  title        = {Materials Data on CaPbI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaPbI6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ca2+ is bonded to five I1- atoms to form corner-sharing CaI5 trigonal bipyramids. There are a spread of Ca–I bond distances ranging from 3.08–3.23 Å. Pb4+ is bonded in a 5-coordinate geometry to five I1- atoms. There are a spread of Pb–I bond distances ranging from 3.08–3.64 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Pb4+ and one I1- atom. The I–I bond length is 2.97 Å. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb4+ atom. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Pb4+ atoms. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.92 Å. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Ca2+ and one I1- atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Pb4+ atom.},

  doi          = {10.17188/1300770},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1300770

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