Materials Data on Rb3MgH5 by Materials Project

doi:10.17188/1280349

Title: Materials Data on Rb3MgH5 by Materials Project

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Abstract

Rb3MgH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.08 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.

Authors:: The Materials Project

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

Other Number(s):: mp-643712

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; Rb3MgH5; H-Mg-Rb

OSTI Identifier:: 1280349

DOI:: https://doi.org/10.17188/1280349

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                    The Materials Project. Materials Data on Rb3MgH5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280349.

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                    The Materials Project. Materials Data on Rb3MgH5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280349

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                    The Materials Project. 2020.  
"Materials Data on Rb3MgH5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280349.  https://www.osti.gov/servlets/purl/1280349. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1280349,

  title        = {Materials Data on Rb3MgH5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Rb3MgH5 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight H1- atoms. There are a spread of Rb–H bond distances ranging from 2.87–3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Rb–H bond lengths are 3.08 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Rb1+ atoms to form corner-sharing HRb6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.},

  doi          = {10.17188/1280349},

  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/10.17188/1280349

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