Materials Data on KTb3F12 by Materials Project

doi:10.17188/1204245

Title: Materials Data on KTb3F12 by Materials Project

Abstract

KTb3F12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are four shorter (2.74 Å) and eight longer (3.15 Å) K–F bond lengths. There are two inequivalent Tb+3.67+ sites. In the first Tb+3.67+ site, Tb+3.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.26 Å) and four longer (2.34 Å) Tb–F bond lengths. In the second Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Tb–F bond lengths are 2.29 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Tb+3.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one K1+ and two equivalent Tb+3.67+ atoms.

Publication Date:: 2020-07-17

Other Number(s):: mp-29788

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; KTb3F12; F-K-Tb

OSTI Identifier:: 1204245

DOI:: https://doi.org/10.17188/1204245

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                    The Materials Project. Materials Data on KTb3F12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204245.

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                    The Materials Project. Materials Data on KTb3F12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204245

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                    The Materials Project. 2020.  
"Materials Data on KTb3F12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204245.  https://www.osti.gov/servlets/purl/1204245. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1204245,

  title        = {Materials Data on KTb3F12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KTb3F12 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are four shorter (2.74 Å) and eight longer (3.15 Å) K–F bond lengths. There are two inequivalent Tb+3.67+ sites. In the first Tb+3.67+ site, Tb+3.67+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.26 Å) and four longer (2.34 Å) Tb–F bond lengths. In the second Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All Tb–F bond lengths are 2.29 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Tb+3.67+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one K1+ and two equivalent Tb+3.67+ atoms.},

  doi          = {10.17188/1204245},

  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)