Materials Data on YbH3 by Materials Project

doi:10.17188/1279489

Title: Materials Data on YbH3 by Materials Project

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Abstract

YbH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.26 Å) and six longer (2.60 Å) Yb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Yb3+ atoms to form HYb4 tetrahedra that share corners with twelve equivalent HYb6 octahedra, corners with sixteen equivalent HYb4 tetrahedra, edges with six equivalent HYb4 tetrahedra, and faces with four equivalent HYb6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Yb3+ atoms to form HYb6 octahedra that share corners with six equivalent HYb6 octahedra, corners with twenty-four equivalent HYb4 tetrahedra, edges with twelve equivalent HYb6 octahedra, and faces with eight equivalent HYb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

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

Other Number(s):: mp-634930

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; YbH3; H-Yb

OSTI Identifier:: 1279489

DOI:: https://doi.org/10.17188/1279489

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                    The Materials Project. Materials Data on YbH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279489.

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                    The Materials Project. Materials Data on YbH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279489

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                    The Materials Project. 2020.  
"Materials Data on YbH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279489.  https://www.osti.gov/servlets/purl/1279489. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1279489,

  title        = {Materials Data on YbH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YbH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.26 Å) and six longer (2.60 Å) Yb–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Yb3+ atoms to form HYb4 tetrahedra that share corners with twelve equivalent HYb6 octahedra, corners with sixteen equivalent HYb4 tetrahedra, edges with six equivalent HYb4 tetrahedra, and faces with four equivalent HYb6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Yb3+ atoms to form HYb6 octahedra that share corners with six equivalent HYb6 octahedra, corners with twenty-four equivalent HYb4 tetrahedra, edges with twelve equivalent HYb6 octahedra, and faces with eight equivalent HYb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1279489},

  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/10.17188/1279489

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