Materials Data on AcH3 by Materials Project

doi:10.17188/1309219

Title: Materials Data on AcH3 by Materials Project

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Abstract

AcH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.51 Å) and six longer (2.90 Å) Ac–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ac3+ atoms to form HAc4 tetrahedra that share corners with twelve equivalent HAc6 octahedra, corners with sixteen equivalent HAc4 tetrahedra, edges with six equivalent HAc4 tetrahedra, and faces with four equivalent HAc6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Ac3+ atoms to form HAc6 octahedra that share corners with six equivalent HAc6 octahedra, corners with twenty-four equivalent HAc4 tetrahedra, edges with twelve equivalent HAc6 octahedra, and faces with eight equivalent HAc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-861605

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; AcH3; Ac-H

OSTI Identifier:: 1309219

DOI:: https://doi.org/10.17188/1309219

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                    The Materials Project. Materials Data on AcH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1309219.

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                    The Materials Project. Materials Data on AcH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1309219

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                    The Materials Project. 2020.  
"Materials Data on AcH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1309219.  https://www.osti.gov/servlets/purl/1309219. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1309219,

  title        = {Materials Data on AcH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AcH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac3+ is bonded in a distorted body-centered cubic geometry to fourteen H1- atoms. There are eight shorter (2.51 Å) and six longer (2.90 Å) Ac–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ac3+ atoms to form HAc4 tetrahedra that share corners with twelve equivalent HAc6 octahedra, corners with sixteen equivalent HAc4 tetrahedra, edges with six equivalent HAc4 tetrahedra, and faces with four equivalent HAc6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second H1- site, H1- is bonded to six equivalent Ac3+ atoms to form HAc6 octahedra that share corners with six equivalent HAc6 octahedra, corners with twenty-four equivalent HAc4 tetrahedra, edges with twelve equivalent HAc6 octahedra, and faces with eight equivalent HAc4 tetrahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1309219},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1309219

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