Materials Data on Nd5Mg41 by Materials Project

doi:10.17188/1746673

Title: Materials Data on Nd5Mg41 by Materials Project

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Abstract

Mg41Nd5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Nd atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.54 Å. There are a spread of Mg–Nd bond distances ranging from 3.49–3.97 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nd atoms to form a mixture of face and corner-sharing MgNd2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.25 Å. Both Mg–Nd bond lengths are 3.72 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Nd atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.51 Å. There are one shorter (3.65 Å) and one longer (3.69 Å) Mg–Nd bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Nd atom. There are a spread of Mg–Mg bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1199923

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; Nd5Mg41; Mg-Nd

OSTI Identifier:: 1746673

DOI:: https://doi.org/10.17188/1746673

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                    The Materials Project. Materials Data on Nd5Mg41 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746673.

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                    The Materials Project. Materials Data on Nd5Mg41 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746673

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                    The Materials Project. 2020.  
"Materials Data on Nd5Mg41 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746673.  https://www.osti.gov/servlets/purl/1746673. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1746673,

  title        = {Materials Data on Nd5Mg41 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg41Nd5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Nd atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.54 Å. There are a spread of Mg–Nd bond distances ranging from 3.49–3.97 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. In the third Mg site, Mg is bonded to ten Mg and two equivalent Nd atoms to form a mixture of face and corner-sharing MgNd2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.25 Å. Both Mg–Nd bond lengths are 3.72 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Nd atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.51 Å. There are one shorter (3.65 Å) and one longer (3.69 Å) Mg–Nd bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Nd atom. There are a spread of Mg–Mg bond distances ranging from 2.88–3.29 Å. The Mg–Nd bond length is 3.63 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Nd atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.22 Å. There are one shorter (3.48 Å) and one longer (3.72 Å) Mg–Nd bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Nd atoms to form a mixture of distorted face and corner-sharing MgNd2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are one shorter (3.39 Å) and one longer (3.47 Å) Mg–Nd bond lengths. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two Nd atoms. The Mg–Mg bond length is 3.07 Å. There are one shorter (3.73 Å) and one longer (3.77 Å) Mg–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to twenty Mg atoms. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Mg atoms.},

  doi          = {10.17188/1746673},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1746673

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