Materials Data on LiYF4 by Materials Project

doi:10.17188/1269367

Title: Materials Data on LiYF4 by Materials Project

Abstract

LiYF4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Li–F bond length. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.33 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-556472

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; LiYF4; F-Li-Y

OSTI Identifier:: 1269367

DOI:: https://doi.org/10.17188/1269367

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                    The Materials Project. Materials Data on LiYF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269367.

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                    The Materials Project. Materials Data on LiYF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269367

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                    The Materials Project. 2020.  
"Materials Data on LiYF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269367.  https://www.osti.gov/servlets/purl/1269367. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1269367,

  title        = {Materials Data on LiYF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiYF4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Li–F bond length. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.33 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms.},

  doi          = {10.17188/1269367},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1269367

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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)