Materials Data on CaMgNiH4 by Materials Project

doi:10.17188/1199883

Title: Materials Data on CaMgNiH4 by Materials Project

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Abstract

CaMgNiH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ca is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.45 Å) and three longer (2.52 Å) Ca–H bond lengths. Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. There are three shorter (2.10 Å) and three longer (2.15 Å) Mg–H bond lengths. Ni is bonded in a tetrahedral geometry to four H atoms. All Ni–H bond lengths are 1.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Mg, and one Ni atom. In the second H site, H is bonded to three equivalent Ca and one Ni atom to form corner-sharing HCa3Ni trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-24052

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; CaMgNiH4; Ca-H-Mg-Ni

OSTI Identifier:: 1199883

DOI:: https://doi.org/10.17188/1199883

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                    The Materials Project. Materials Data on CaMgNiH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199883.

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                    The Materials Project. Materials Data on CaMgNiH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199883

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                    The Materials Project. 2020.  
"Materials Data on CaMgNiH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199883.  https://www.osti.gov/servlets/purl/1199883. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1199883,

  title        = {Materials Data on CaMgNiH4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaMgNiH4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ca is bonded in a hexagonal planar geometry to six H atoms. There are three shorter (2.45 Å) and three longer (2.52 Å) Ca–H bond lengths. Mg is bonded in a 6-coordinate geometry to six equivalent H atoms. There are three shorter (2.10 Å) and three longer (2.15 Å) Mg–H bond lengths. Ni is bonded in a tetrahedral geometry to four H atoms. All Ni–H bond lengths are 1.59 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted rectangular see-saw-like geometry to one Ca, two equivalent Mg, and one Ni atom. In the second H site, H is bonded to three equivalent Ca and one Ni atom to form corner-sharing HCa3Ni trigonal pyramids.},

  doi          = {10.17188/1199883},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1199883

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