Materials Data on LiFe2F6 by Materials Project

doi:10.17188/1269825

Title: Materials Data on LiFe2F6 by Materials Project

Abstract

LiFe2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight FeF6 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Li–F bond distances ranging from 2.05–2.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–F bond distances ranging from 2.06–2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is four shorter (1.96 Å) and two longer (1.98 Å) Fe–F bond length. There are three inequivalent F1- sites.more »« less

Publication Date:: 2020-07-17

Other Number(s):: mp-557403

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; LiFe2F6; F-Fe-Li

OSTI Identifier:: 1269825

DOI:: 10.17188/1269825

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                    The Materials Project. Materials Data on LiFe2F6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269825.

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                    The Materials Project. Materials Data on LiFe2F6 by Materials Project.  United States.  doi:10.17188/1269825.

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                    The Materials Project. 2020.  
"Materials Data on LiFe2F6 by Materials Project".  United States.  doi:10.17188/1269825.  https://www.osti.gov/servlets/purl/1269825. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1269825,

  title        = {Materials Data on LiFe2F6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiFe2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight FeF6 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Li–F bond distances ranging from 2.05–2.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–F bond distances ranging from 2.06–2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is four shorter (1.96 Å) and two longer (1.98 Å) Fe–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe+2.50+ atoms.},

  doi          = {10.17188/1269825},

  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)