Materials Data on Cs3CdI5 by Materials Project

doi:10.17188/1281569

Title: Materials Data on Cs3CdI5 by Materials Project

Abstract

Cs3CdI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.91–4.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.82–4.15 Å. Cd2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Cd–I bond distances ranging from 2.81–2.85 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom. In the third I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom.

Publication Date:: 2020-05-01

Other Number(s):: mp-669317

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; Cs3CdI5; Cd-Cs-I

OSTI Identifier:: 1281569

DOI:: 10.17188/1281569

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                    The Materials Project. Materials Data on Cs3CdI5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281569.

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                    The Materials Project. Materials Data on Cs3CdI5 by Materials Project.  United States.  doi:10.17188/1281569.

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                    The Materials Project. 2020.  
"Materials Data on Cs3CdI5 by Materials Project".  United States.  doi:10.17188/1281569.  https://www.osti.gov/servlets/purl/1281569. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1281569,

  title        = {Materials Data on Cs3CdI5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3CdI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.91–4.47 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.82–4.15 Å. Cd2+ is bonded in a tetrahedral geometry to four I1- atoms. There are a spread of Cd–I bond distances ranging from 2.81–2.85 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom. In the third I1- site, I1- is bonded to six Cs1+ atoms to form distorted face-sharing ICs6 octahedra. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cd2+ atom.},

  doi          = {10.17188/1281569},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)