Materials Data on Nd3Hg by Materials Project

doi:10.17188/1315278

Title: Materials Data on Nd3Hg by Materials Project

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Abstract

Nd3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Hg atoms to form distorted NdNd8Hg4 cuboctahedra that share corners with twelve equivalent NdNd8Hg4 cuboctahedra, edges with eight equivalent NdNd8Hg4 cuboctahedra, edges with eight equivalent HgNd12 cuboctahedra, faces with four equivalent HgNd12 cuboctahedra, and faces with ten equivalent NdNd8Hg4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.53 Å) Nd–Nd bond lengths. All Nd–Hg bond lengths are 3.53 Å. In the second Nd site, Nd is bonded in a distorted square co-planar geometry to eight equivalent Nd and four equivalent Hg atoms. All Nd–Hg bond lengths are 3.44 Å. Hg is bonded to twelve Nd atoms to form HgNd12 cuboctahedra that share corners with four equivalent HgNd12 cuboctahedra, edges with eight equivalent HgNd12 cuboctahedra, edges with sixteen equivalent NdNd8Hg4 cuboctahedra, faces with four equivalent HgNd12 cuboctahedra, and faces with eight equivalent NdNd8Hg4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-976417

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; Nd3Hg; Hg-Nd

OSTI Identifier:: 1315278

DOI:: https://doi.org/10.17188/1315278

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                    The Materials Project. Materials Data on Nd3Hg by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315278.

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                    The Materials Project. Materials Data on Nd3Hg by Materials Project.  United States.  doi:https://doi.org/10.17188/1315278

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                    The Materials Project. 2020.  
"Materials Data on Nd3Hg by Materials Project".  United States.  doi:https://doi.org/10.17188/1315278.  https://www.osti.gov/servlets/purl/1315278. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1315278,

  title        = {Materials Data on Nd3Hg by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd3Hg is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Hg atoms to form distorted NdNd8Hg4 cuboctahedra that share corners with twelve equivalent NdNd8Hg4 cuboctahedra, edges with eight equivalent NdNd8Hg4 cuboctahedra, edges with eight equivalent HgNd12 cuboctahedra, faces with four equivalent HgNd12 cuboctahedra, and faces with ten equivalent NdNd8Hg4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.53 Å) Nd–Nd bond lengths. All Nd–Hg bond lengths are 3.53 Å. In the second Nd site, Nd is bonded in a distorted square co-planar geometry to eight equivalent Nd and four equivalent Hg atoms. All Nd–Hg bond lengths are 3.44 Å. Hg is bonded to twelve Nd atoms to form HgNd12 cuboctahedra that share corners with four equivalent HgNd12 cuboctahedra, edges with eight equivalent HgNd12 cuboctahedra, edges with sixteen equivalent NdNd8Hg4 cuboctahedra, faces with four equivalent HgNd12 cuboctahedra, and faces with eight equivalent NdNd8Hg4 cuboctahedra.},

  doi          = {10.17188/1315278},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1315278

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