Materials Data on PrH3 by Materials Project

doi:10.17188/1316360

Title: Materials Data on PrH3 by Materials Project

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Abstract

PrH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded to twelve H1- atoms to form a mixture of distorted face, edge, and corner-sharing PrH12 cuboctahedra. There are eight shorter (2.38 Å) and four longer (2.62 Å) Pr–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing HPr4 tetrahedra. In the second H1- site, H1- is bonded in a square co-planar geometry to four equivalent Pr3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-24

Other Number(s):: mp-981547

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; PrH3; H-Pr

OSTI Identifier:: 1316360

DOI:: https://doi.org/10.17188/1316360

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                    The Materials Project. Materials Data on PrH3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316360.

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                    The Materials Project. Materials Data on PrH3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316360

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                    The Materials Project. 2020.  
"Materials Data on PrH3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316360.  https://www.osti.gov/servlets/purl/1316360. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1316360,

  title        = {Materials Data on PrH3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded to twelve H1- atoms to form a mixture of distorted face, edge, and corner-sharing PrH12 cuboctahedra. There are eight shorter (2.38 Å) and four longer (2.62 Å) Pr–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing HPr4 tetrahedra. In the second H1- site, H1- is bonded in a square co-planar geometry to four equivalent Pr3+ atoms.},

  doi          = {10.17188/1316360},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316360

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