Materials Data on Cs3MgH5 by Materials Project

doi:10.17188/1199821

Title: Materials Data on Cs3MgH5 by Materials Project

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Abstract

Cs3MgH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Cs–H bond distances ranging from 3.15–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.10–3.42 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.87 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-23947

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; Cs3MgH5; Cs-H-Mg

OSTI Identifier:: 1199821

DOI:: https://doi.org/10.17188/1199821

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                    The Materials Project. Materials Data on Cs3MgH5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199821.

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                    The Materials Project. Materials Data on Cs3MgH5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199821

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                    The Materials Project. 2020.  
"Materials Data on Cs3MgH5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199821.  https://www.osti.gov/servlets/purl/1199821. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1199821,

  title        = {Materials Data on Cs3MgH5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3MgH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Cs–H bond distances ranging from 3.15–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.10–3.42 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.87 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom.},

  doi          = {10.17188/1199821},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1199821

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