Materials Data on Sr5Cd3 by Materials Project

doi:10.17188/1266553

Title: Materials Data on Sr5Cd3 by Materials Project

Abstract

Sr5Cd3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Cd atoms to form a mixture of distorted edge, corner, and face-sharing SrCd5 trigonal bipyramids. There are a spread of Sr–Cd bond distances ranging from 3.56–3.66 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Cd atoms. All Sr–Cd bond lengths are 3.44 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. The Cd–Cd bond length is 3.00 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-542484

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; Sr5Cd3; Cd-Sr

OSTI Identifier:: 1266553

DOI:: 10.17188/1266553

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                    The Materials Project. Materials Data on Sr5Cd3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266553.

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                    The Materials Project. Materials Data on Sr5Cd3 by Materials Project.  United States.  doi:10.17188/1266553.

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                    The Materials Project. 2020.  
"Materials Data on Sr5Cd3 by Materials Project".  United States.  doi:10.17188/1266553.  https://www.osti.gov/servlets/purl/1266553. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1266553,

  title        = {Materials Data on Sr5Cd3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr5Cd3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to five Cd atoms to form a mixture of distorted edge, corner, and face-sharing SrCd5 trigonal bipyramids. There are a spread of Sr–Cd bond distances ranging from 3.56–3.66 Å. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent Cd atoms. All Sr–Cd bond lengths are 3.44 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to eight Sr and one Cd atom. The Cd–Cd bond length is 3.00 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to eight equivalent Sr atoms.},

  doi          = {10.17188/1266553},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)