Materials Data on Zr2FeH5 by Materials Project

doi:10.17188/1280379

Title: Materials Data on Zr2FeH5 by Materials Project

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Abstract

Zr2FeH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.06–2.15 Å. Fe is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Fe–H bond lengths are 1.62 Å. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Zr atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. In the second H site, H is bonded to three equivalent Zr and one Fe atom to form a mixture of corner and edge-sharing HZr3Fe tetrahedra.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-643907

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; Zr2FeH5; Fe-H-Zr

OSTI Identifier:: 1280379

DOI:: https://doi.org/10.17188/1280379

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                    The Materials Project. Materials Data on Zr2FeH5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280379.

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                    The Materials Project. Materials Data on Zr2FeH5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280379

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                    The Materials Project. 2020.  
"Materials Data on Zr2FeH5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280379.  https://www.osti.gov/servlets/purl/1280379. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1280379,

  title        = {Materials Data on Zr2FeH5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2FeH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.06–2.15 Å. Fe is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Fe–H bond lengths are 1.62 Å. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Zr atoms to form a mixture of corner and edge-sharing HZr4 tetrahedra. In the second H site, H is bonded to three equivalent Zr and one Fe atom to form a mixture of corner and edge-sharing HZr3Fe tetrahedra.},

  doi          = {10.17188/1280379},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280379

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