Materials Data on LiHF2 by Materials Project

doi:10.17188/1279331

Title: Materials Data on LiHF2 by Materials Project

Abstract

LiHF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1+ and six equivalent F1- atoms to form a mixture of distorted corner and edge-sharing LiH2F6 hexagonal bipyramids. Both Li–H bond lengths are 1.69 Å. There are two shorter (1.79 Å) and four longer (2.29 Å) Li–F bond lengths. H1+ is bonded in a distorted linear geometry to two equivalent Li1+ and two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. F1- is bonded in a distorted single-bond geometry to three equivalent Li1+ and one H1+ atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-05-02

Other Number(s):: mp-632672

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; LiHF2; F-H-Li

OSTI Identifier:: 1279331

DOI:: 10.17188/1279331

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on LiHF2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279331.

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                    Persson, Kristin, & Project, Materials. Materials Data on LiHF2 by Materials Project.  United States.  doi:10.17188/1279331.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on LiHF2 by Materials Project".  United States.  doi:10.17188/1279331.  https://www.osti.gov/servlets/purl/1279331. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1279331,

  title        = {Materials Data on LiHF2 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {LiHF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to two equivalent H1+ and six equivalent F1- atoms to form a mixture of distorted corner and edge-sharing LiH2F6 hexagonal bipyramids. Both Li–H bond lengths are 1.69 Å. There are two shorter (1.79 Å) and four longer (2.29 Å) Li–F bond lengths. H1+ is bonded in a distorted linear geometry to two equivalent Li1+ and two equivalent F1- atoms. Both H–F bond lengths are 1.14 Å. F1- is bonded in a distorted single-bond geometry to three equivalent Li1+ and one H1+ atom.},

  doi          = {10.17188/1279331},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Persson, Kristin

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)
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