Materials Data on Cd4SF6 by Materials Project

doi:10.17188/1330157

Title: Materials Data on Cd4SF6 by Materials Project

Abstract

Cd4SF6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Cd2+ is bonded to one S2- and six F1- atoms to form a mixture of distorted edge and corner-sharing CdSF6 pentagonal bipyramids. The Cd–S bond length is 2.48 Å. There are a spread of Cd–F bond distances ranging from 2.31–2.64 Å. S2- is bonded to four equivalent Cd2+ atoms to form SCd4 tetrahedra that share corners with eight equivalent FCd4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Cd2+ atoms. In the second F1- site, F1- is bonded to four equivalent Cd2+ atoms to form FCd4 tetrahedra that share corners with four equivalent SCd4 tetrahedra and edges with two equivalent FCd4 tetrahedra.

Publication Date:: 2020-05-02

Other Number(s):: mp-1013726

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; Cd4SF6; Cd-F-S

OSTI Identifier:: 1330157

DOI:: 10.17188/1330157

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                    The Materials Project. Materials Data on Cd4SF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1330157.

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                    The Materials Project. Materials Data on Cd4SF6 by Materials Project.  United States.  doi:10.17188/1330157.

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                    The Materials Project. 2020.  
"Materials Data on Cd4SF6 by Materials Project".  United States.  doi:10.17188/1330157.  https://www.osti.gov/servlets/purl/1330157. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1330157,

  title        = {Materials Data on Cd4SF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd4SF6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Cd2+ is bonded to one S2- and six F1- atoms to form a mixture of distorted edge and corner-sharing CdSF6 pentagonal bipyramids. The Cd–S bond length is 2.48 Å. There are a spread of Cd–F bond distances ranging from 2.31–2.64 Å. S2- is bonded to four equivalent Cd2+ atoms to form SCd4 tetrahedra that share corners with eight equivalent FCd4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Cd2+ atoms. In the second F1- site, F1- is bonded to four equivalent Cd2+ atoms to form FCd4 tetrahedra that share corners with four equivalent SCd4 tetrahedra and edges with two equivalent FCd4 tetrahedra.},

  doi          = {10.17188/1330157},

  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)