Materials Data on Th(MnAl2)4 by Materials Project

doi:10.17188/1728445

Title: Materials Data on Th(MnAl2)4 by Materials Project

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Abstract

ThMn4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to eight equivalent Mn and twelve Al atoms to form a mixture of distorted face and corner-sharing ThMn8Al12 cuboctahedra. All Th–Mn bond lengths are 3.38 Å. There are four shorter (3.07 Å) and eight longer (3.17 Å) Th–Al bond lengths. Mn is bonded in a 12-coordinate geometry to two equivalent Th, two equivalent Mn, and eight Al atoms. Both Mn–Mn bond lengths are 2.48 Å. There are four shorter (2.56 Å) and four longer (2.68 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Th, four equivalent Mn, and six Al atoms. Both Al–Al bond lengths are 2.80 Å.

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1104243

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; Th(MnAl2)4; Al-Mn-Th

OSTI Identifier:: 1728445

DOI:: https://doi.org/10.17188/1728445

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                    The Materials Project. Materials Data on Th(MnAl2)4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1728445.

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                    The Materials Project. Materials Data on Th(MnAl2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728445

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                    The Materials Project. 2018.  
"Materials Data on Th(MnAl2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728445.  https://www.osti.gov/servlets/purl/1728445. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1728445,

  title        = {Materials Data on Th(MnAl2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThMn4Al8 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to eight equivalent Mn and twelve Al atoms to form a mixture of distorted face and corner-sharing ThMn8Al12 cuboctahedra. All Th–Mn bond lengths are 3.38 Å. There are four shorter (3.07 Å) and eight longer (3.17 Å) Th–Al bond lengths. Mn is bonded in a 12-coordinate geometry to two equivalent Th, two equivalent Mn, and eight Al atoms. Both Mn–Mn bond lengths are 2.48 Å. There are four shorter (2.56 Å) and four longer (2.68 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Th, four equivalent Mn, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Th, four equivalent Mn, and six Al atoms. Both Al–Al bond lengths are 2.80 Å.},

  doi          = {10.17188/1728445},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1728445

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