Materials Data on CaPbI4 by Materials Project

doi:10.17188/1290518

Title: Materials Data on CaPbI4 by Materials Project

Abstract

CaPbI4 is trigonal omega-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two CaPbI4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.17–3.19 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.27–3.29 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra.more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-756451

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; CaPbI4; Ca-I-Pb

OSTI Identifier:: 1290518

DOI:: https://doi.org/10.17188/1290518

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                    The Materials Project. Materials Data on CaPbI4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290518.

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                    The Materials Project. Materials Data on CaPbI4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290518

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                    The Materials Project. 2020.  
"Materials Data on CaPbI4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290518.  https://www.osti.gov/servlets/purl/1290518. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1290518,

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

  author       = {The Materials Project},

  abstractNote = {CaPbI4 is trigonal omega-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two CaPbI4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.17–3.19 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.27–3.29 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.27–3.30 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Pb2+ atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the sixth I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom.},

  doi          = {10.17188/1290518},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1290518

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)