Materials Data on LaFe5H12 by Materials Project

doi:10.17188/1272957

Title: Materials Data on LaFe5H12 by Materials Project

Abstract

LaFe5H12 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La2+ is bonded to twelve equivalent H1- atoms to form LaH12 cuboctahedra that share edges with six equivalent FeH6 pentagonal pyramids. All La–H bond lengths are 2.40 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Fe–H bond lengths are 1.80 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent H1- atoms to form distorted FeH6 pentagonal pyramids that share edges with three equivalent LaH12 cuboctahedra. All Fe–H bond lengths are 1.64 Å. H1- is bonded to one La2+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing HLaFe3 tetrahedra.

Publication Date:: 2020-07-22

Other Number(s):: mp-570653

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; LaFe5H12; Fe-H-La

OSTI Identifier:: 1272957

DOI:: 10.17188/1272957

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                    The Materials Project. Materials Data on LaFe5H12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272957.

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                    The Materials Project. Materials Data on LaFe5H12 by Materials Project.  United States.  doi:10.17188/1272957.

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                    The Materials Project. 2020.  
"Materials Data on LaFe5H12 by Materials Project".  United States.  doi:10.17188/1272957.  https://www.osti.gov/servlets/purl/1272957. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1272957,

  title        = {Materials Data on LaFe5H12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaFe5H12 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La2+ is bonded to twelve equivalent H1- atoms to form LaH12 cuboctahedra that share edges with six equivalent FeH6 pentagonal pyramids. All La–H bond lengths are 2.40 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Fe–H bond lengths are 1.80 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent H1- atoms to form distorted FeH6 pentagonal pyramids that share edges with three equivalent LaH12 cuboctahedra. All Fe–H bond lengths are 1.64 Å. H1- is bonded to one La2+ and three Fe2+ atoms to form a mixture of distorted edge and corner-sharing HLaFe3 tetrahedra.},

  doi          = {10.17188/1272957},

  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)