Materials Data on Ca4Mg4Fe3H22 by Materials Project

doi:10.17188/1280417

Title: Materials Data on Ca4Mg4Fe3H22 by Materials Project

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Abstract

Ca4Mg4Fe3H22 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.38 Å) and six longer (2.42 Å) Ca–H bond lengths. Mg2+ is bonded in a 1-coordinate geometry to four H1- atoms. There is one shorter (1.86 Å) and three longer (2.04 Å) Mg–H bond length. Fe2+ is bonded in an octahedral geometry to six H1- atoms. All Fe–H bond lengths are 1.58 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Fe2+ atom. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one Fe2+ atom. In the third H1- site, H1- is bonded to three equivalent Ca2+ and one Mg2+ atom to form distorted edge-sharing HCa3Mg tetrahedra.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-644264

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; Ca4Mg4Fe3H22; Ca-Fe-H-Mg

OSTI Identifier:: 1280417

DOI:: https://doi.org/10.17188/1280417

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                    The Materials Project. Materials Data on Ca4Mg4Fe3H22 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280417.

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                    The Materials Project. Materials Data on Ca4Mg4Fe3H22 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280417

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                    The Materials Project. 2020.  
"Materials Data on Ca4Mg4Fe3H22 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280417.  https://www.osti.gov/servlets/purl/1280417. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1280417,

  title        = {Materials Data on Ca4Mg4Fe3H22 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca4Mg4Fe3H22 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are three shorter (2.38 Å) and six longer (2.42 Å) Ca–H bond lengths. Mg2+ is bonded in a 1-coordinate geometry to four H1- atoms. There is one shorter (1.86 Å) and three longer (2.04 Å) Mg–H bond length. Fe2+ is bonded in an octahedral geometry to six H1- atoms. All Fe–H bond lengths are 1.58 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Fe2+ atom. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one Fe2+ atom. In the third H1- site, H1- is bonded to three equivalent Ca2+ and one Mg2+ atom to form distorted edge-sharing HCa3Mg tetrahedra.},

  doi          = {10.17188/1280417},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1280417

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