Materials Data on Yb19(Mg4H27)2 by Materials Project

doi:10.17188/1287948

Title: Materials Data on Yb19(Mg4H27)2 by Materials Project

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Abstract

Yb19Mg8H54 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded to six H atoms to form MgH6 octahedra that share corners with three equivalent MgH6 octahedra and a faceface with one YbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.94 Å) and three longer (1.99 Å) Mg–H bond length. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Yb–H bond distances ranging from 2.23–2.45 Å. In the second Yb site, Yb is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Yb–H bond distances ranging from 2.32–2.46 Å. In the third Yb site, Yb is bonded to twelve equivalent H atoms to form YbH12 cuboctahedra that share faces with eight equivalent MgH6 octahedra. All Yb–H bond lengths are 2.44 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to four Yb atoms. In the second H site, H is bonded to four Yb atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra. Inmore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-740759

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; H-Mg-Yb; Yb19(Mg4H27)2; crystal structure

OSTI Identifier:: 1287948

DOI:: https://doi.org/10.17188/1287948

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                    Materials Data on Yb19(Mg4H27)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287948.

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                    Materials Data on Yb19(Mg4H27)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287948

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                    2020.  
"Materials Data on Yb19(Mg4H27)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287948.  https://www.osti.gov/servlets/purl/1287948. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1287948,

  title        = {Materials Data on Yb19(Mg4H27)2 by Materials Project},

  
  abstractNote = {Yb19Mg8H54 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mg is bonded to six H atoms to form MgH6 octahedra that share corners with three equivalent MgH6 octahedra and a faceface with one YbH12 cuboctahedra. The corner-sharing octahedral tilt angles are 36°. There is three shorter (1.94 Å) and three longer (1.99 Å) Mg–H bond length. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Yb–H bond distances ranging from 2.23–2.45 Å. In the second Yb site, Yb is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Yb–H bond distances ranging from 2.32–2.46 Å. In the third Yb site, Yb is bonded to twelve equivalent H atoms to form YbH12 cuboctahedra that share faces with eight equivalent MgH6 octahedra. All Yb–H bond lengths are 2.44 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to four Yb atoms. In the second H site, H is bonded to four Yb atoms to form a mixture of edge and corner-sharing HYb4 tetrahedra. In the third H site, H is bonded to one Mg and three Yb atoms to form distorted HYb3Mg tetrahedra that share corners with sixteen HYb4 tetrahedra and edges with four HYb3Mg tetrahedra. In the fourth H site, H is bonded to two equivalent Mg and two Yb atoms to form distorted HYb2Mg2 tetrahedra that share corners with fourteen HYb4 tetrahedra and edges with seven HYb2Mg2 tetrahedra.},

  doi          = {10.17188/1287948},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1287948

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