Materials Data on CeH3 by Materials Project

doi:10.17188/1325034

Title: Materials Data on CeH3 by Materials Project

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Abstract

CeH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.36 Å) and six longer (2.73 Å) Ce–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Ce3+ atoms to form HCe6 octahedra that share corners with six equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with twelve equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to four equivalent Ce3+ atoms to form HCe4 tetrahedra that share corners with twelve equivalent HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with four equivalent HCe6 octahedra. The corner-sharing octahedral tilt angles are 55°.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1008376

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; CeH3; Ce-H

OSTI Identifier:: 1325034

DOI:: https://doi.org/10.17188/1325034

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                    The Materials Project. Materials Data on CeH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1325034.

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                    The Materials Project. Materials Data on CeH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1325034

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                    The Materials Project. 2020.  
"Materials Data on CeH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1325034.  https://www.osti.gov/servlets/purl/1325034. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1325034,

  title        = {Materials Data on CeH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CeH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.36 Å) and six longer (2.73 Å) Ce–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Ce3+ atoms to form HCe6 octahedra that share corners with six equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with twelve equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to four equivalent Ce3+ atoms to form HCe4 tetrahedra that share corners with twelve equivalent HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with four equivalent HCe6 octahedra. The corner-sharing octahedral tilt angles are 55°.},

  doi          = {10.17188/1325034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1325034

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