Materials Data on CeMg2H7 by Materials Project

doi:10.17188/1285181

Title: Materials Data on CeMg2H7 by Materials Project

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Abstract

CeMg2H7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.94–2.13 Å. Ce3+ is bonded to twelve H1- atoms to form distorted face-sharing CeH12 cuboctahedra. There are a spread of Ce–H bond distances ranging from 2.32–2.48 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ce3+ atoms. In the third H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing HCe2Mg2 tetrahedra. In the fourth H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent Ce3+ atoms to form distorted HCe2Mg2 tetrahedra that share corners with sixteen HCe2Mg2 tetrahedra and edges with four HMg4 tetrahedra.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-697677

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; CeMg2H7; Ce-H-Mg

OSTI Identifier:: 1285181

DOI:: https://doi.org/10.17188/1285181

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                    The Materials Project. Materials Data on CeMg2H7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285181.

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                    The Materials Project. Materials Data on CeMg2H7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285181

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                    The Materials Project. 2020.  
"Materials Data on CeMg2H7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285181.  https://www.osti.gov/servlets/purl/1285181. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1285181,

  title        = {Materials Data on CeMg2H7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeMg2H7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Mg–H bond distances ranging from 1.94–2.13 Å. Ce3+ is bonded to twelve H1- atoms to form distorted face-sharing CeH12 cuboctahedra. There are a spread of Ce–H bond distances ranging from 2.32–2.48 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ atoms to form a mixture of edge and corner-sharing HMg4 tetrahedra. In the second H1- site, H1- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ce3+ atoms. In the third H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent Ce3+ atoms to form a mixture of edge and corner-sharing HCe2Mg2 tetrahedra. In the fourth H1- site, H1- is bonded to two equivalent Mg2+ and two equivalent Ce3+ atoms to form distorted HCe2Mg2 tetrahedra that share corners with sixteen HCe2Mg2 tetrahedra and edges with four HMg4 tetrahedra.},

  doi          = {10.17188/1285181},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285181

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