Materials Data on LaFe5H12 by Materials Project

doi:10.17188/1272957

Title: Materials Data on LaFe5H12 by Materials Project

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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.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-570653

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; LaFe5H12; Fe-H-La

OSTI Identifier:: 1272957

DOI:: https://doi.org/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:https://doi.org/10.17188/1272957

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                    The Materials Project. 2020.  
"Materials Data on LaFe5H12 by Materials Project".  United States.  doi:https://doi.org/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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DOI: https://doi.org/10.17188/1272957

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