Materials Data on ThMg2 by Materials Project

doi:10.17188/1275793

Title: Materials Data on ThMg2 by Materials Project

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Abstract

ThMg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.04 Å) Mg–Mg bond lengths. All Mg–Th bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.13 Å. There are two shorter (3.53 Å) and four longer (3.55 Å) Mg–Th bond lengths. In the third Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are three shorter (3.56 Å) and three longer (3.57 Å) Mg–Th bond lengths. There are five inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. There are one shorter (3.66 Å) and three longer (3.73 Å) Th–Th bond lengths. In the second Thmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-570571

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; ThMg2; Mg-Th

OSTI Identifier:: 1275793

DOI:: https://doi.org/10.17188/1275793

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                    The Materials Project. Materials Data on ThMg2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275793.

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                    The Materials Project. Materials Data on ThMg2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275793

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                    The Materials Project. 2020.  
"Materials Data on ThMg2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275793.  https://www.osti.gov/servlets/purl/1275793. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1275793,

  title        = {Materials Data on ThMg2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThMg2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are two shorter (3.03 Å) and four longer (3.04 Å) Mg–Mg bond lengths. All Mg–Th bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.13 Å. There are two shorter (3.53 Å) and four longer (3.55 Å) Mg–Th bond lengths. In the third Mg site, Mg is bonded to six Mg and six Th atoms to form a mixture of edge, face, and corner-sharing MgTh6Mg6 cuboctahedra. There are three shorter (3.56 Å) and three longer (3.57 Å) Mg–Th bond lengths. There are five inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. There are one shorter (3.66 Å) and three longer (3.73 Å) Th–Th bond lengths. In the second Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. There are three shorter (3.53 Å) and three longer (3.57 Å) Th–Mg bond lengths. There are one shorter (3.60 Å) and three longer (3.73 Å) Th–Th bond lengths. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.53 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.56 Å. In the fifth Th site, Th is bonded in a 12-coordinate geometry to twelve Mg and four Th atoms. All Th–Mg bond lengths are 3.57 Å. There are one shorter (3.60 Å) and three longer (3.73 Å) Th–Th bond lengths.},

  doi          = {10.17188/1275793},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1275793

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