Materials Data on Rb2MgH4 by Materials Project

doi:10.17188/1280412

Title: Materials Data on Rb2MgH4 by Materials Project

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Abstract

Rb2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three H1- atoms. There are one shorter (2.65 Å) and two longer (2.80 Å) Rb–H bond lengths. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.84–1.88 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 120 degrees geometry to one Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a 3-coordinate geometry to two Rb1+ and one Mg2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-644244

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; Rb2MgH4; H-Mg-Rb

OSTI Identifier:: 1280412

DOI:: https://doi.org/10.17188/1280412

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                    The Materials Project. Materials Data on Rb2MgH4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280412.

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                    The Materials Project. Materials Data on Rb2MgH4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280412

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                    The Materials Project. 2020.  
"Materials Data on Rb2MgH4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280412.  https://www.osti.gov/servlets/purl/1280412. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1280412,

  title        = {Materials Data on Rb2MgH4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a trigonal non-coplanar geometry to three H1- atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three H1- atoms. There are one shorter (2.65 Å) and two longer (2.80 Å) Rb–H bond lengths. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.84–1.88 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 120 degrees geometry to one Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a 3-coordinate geometry to two Rb1+ and one Mg2+ atom.},

  doi          = {10.17188/1280412},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1280412

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