Materials Data on CaPbI4 by Materials Project

doi:10.17188/1290474

Title: Materials Data on CaPbI4 by Materials Project

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Abstract

CaPbI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to four I1- atoms to form CaI4 tetrahedra that share corners with two equivalent PbI6 octahedra and edges with two equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Ca–I bond distances ranging from 2.99–3.05 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with two equivalent PbI6 octahedra, corners with two equivalent CaI4 tetrahedra, an edgeedge with one PbI6 octahedra, and edges with two equivalent CaI4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Pb–I bond distances ranging from 3.13–3.45 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ andmore » one Pb2+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-756313

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; CaPbI4; Ca-I-Pb

OSTI Identifier:: 1290474

DOI:: https://doi.org/10.17188/1290474

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                    The Materials Project. Materials Data on CaPbI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290474.

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                    The Materials Project. Materials Data on CaPbI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290474

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                    The Materials Project. 2020.  
"Materials Data on CaPbI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290474.  https://www.osti.gov/servlets/purl/1290474. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1290474,

  title        = {Materials Data on CaPbI4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaPbI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to four I1- atoms to form CaI4 tetrahedra that share corners with two equivalent PbI6 octahedra and edges with two equivalent PbI6 octahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Ca–I bond distances ranging from 2.99–3.05 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share corners with two equivalent PbI6 octahedra, corners with two equivalent CaI4 tetrahedra, an edgeedge with one PbI6 octahedra, and edges with two equivalent CaI4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Pb–I bond distances ranging from 3.13–3.45 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to one Ca2+ and one Pb2+ atom. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Pb2+ atom.},

  doi          = {10.17188/1290474},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1290474

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Materials Data on CaPbI4 by Materials Project

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