Materials Data on Dy3CuSiSe7 by Materials Project

doi:10.17188/1275152

Title: Materials Data on Dy3CuSiSe7 by Materials Project

Abstract

Dy3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.88–3.30 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Dy3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Dy3+ and one Cu1+ atom.

Publication Date:: 2020-05-02

Other Number(s):: mp-569557

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; Dy3CuSiSe7; Cu-Dy-Se-Si

OSTI Identifier:: 1275152

DOI:: 10.17188/1275152

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                    The Materials Project. Materials Data on Dy3CuSiSe7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275152.

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                    The Materials Project. Materials Data on Dy3CuSiSe7 by Materials Project.  United States.  doi:10.17188/1275152.

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                    The Materials Project. 2020.  
"Materials Data on Dy3CuSiSe7 by Materials Project".  United States.  doi:10.17188/1275152.  https://www.osti.gov/servlets/purl/1275152. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1275152,

  title        = {Materials Data on Dy3CuSiSe7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Dy3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.88–3.30 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Dy3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Dy3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Dy3+ and one Cu1+ atom.},

  doi          = {10.17188/1275152},

  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)