Materials Data on PrMg12 by Materials Project

doi:10.17188/1205137

Title: Materials Data on PrMg12 by Materials Project

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Abstract

PrMg12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of distorted corner, edge, and face-sharing MgPr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.16 Å. Both Mg–Pr bond lengths are 3.94 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.35 Å. Both Mg–Pr bond lengths are 3.66 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Pr atom. The Mg–Mg bond length is 3.06 Å. The Mg–Pr bond length is 3.65 Å. Pr is bonded in a 12-coordinate geometry to twenty Mg atoms.

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-30776

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; PrMg12; Mg-Pr

OSTI Identifier:: 1205137

DOI:: https://doi.org/10.17188/1205137

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                    The Materials Project. Materials Data on PrMg12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205137.

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                    The Materials Project. Materials Data on PrMg12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205137

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                    The Materials Project. 2020.  
"Materials Data on PrMg12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205137.  https://www.osti.gov/servlets/purl/1205137. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1205137,

  title        = {Materials Data on PrMg12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrMg12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Pr atoms to form a mixture of distorted corner, edge, and face-sharing MgPr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.93–3.16 Å. Both Mg–Pr bond lengths are 3.94 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent Pr atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.35 Å. Both Mg–Pr bond lengths are 3.66 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Pr atom. The Mg–Mg bond length is 3.06 Å. The Mg–Pr bond length is 3.65 Å. Pr is bonded in a 12-coordinate geometry to twenty Mg atoms.},

  doi          = {10.17188/1205137},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205137

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