Materials Data on SrNd3 by Materials Project

doi:10.17188/1729557

Title: Materials Data on SrNd3 by Materials Project

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Abstract

SrNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Nd atoms to form SrNd12 cuboctahedra that share corners with six equivalent SrNd12 cuboctahedra, corners with twelve NdSr4Nd8 cuboctahedra, edges with eighteen NdSr4Nd8 cuboctahedra, faces with eight equivalent SrNd12 cuboctahedra, and faces with twelve NdSr4Nd8 cuboctahedra. There are six shorter (3.81 Å) and six longer (3.83 Å) Sr–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Sr and eight Nd atoms to form distorted NdSr4Nd8 cuboctahedra that share corners with four equivalent SrNd12 cuboctahedra, corners with fourteen equivalent NdSr4Nd8 cuboctahedra, edges with six equivalent SrNd12 cuboctahedra, edges with twelve NdSr4Nd8 cuboctahedra, faces with four equivalent SrNd12 cuboctahedra, and faces with sixteen NdSr4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.68–3.99 Å. In the second Nd site, Nd is bonded to four equivalent Sr and eight equivalent Nd atoms to form distorted NdSr4Nd8 cuboctahedra that share corners with four equivalent SrNd12 cuboctahedra, corners with fourteen NdSr4Nd8 cuboctahedra, edges with six equivalent SrNd12 cuboctahedra, edges with twelve equivalent NdSr4Nd8 cuboctahedra, faces with four equivalent SrNd12more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1187221

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; SrNd3; Nd-Sr

OSTI Identifier:: 1729557

DOI:: https://doi.org/10.17188/1729557

Citation Formats


                    The Materials Project. Materials Data on SrNd3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729557.

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                    The Materials Project. Materials Data on SrNd3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729557

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                    The Materials Project. 2020.  
"Materials Data on SrNd3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729557.  https://www.osti.gov/servlets/purl/1729557. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1729557,

  title        = {Materials Data on SrNd3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Nd atoms to form SrNd12 cuboctahedra that share corners with six equivalent SrNd12 cuboctahedra, corners with twelve NdSr4Nd8 cuboctahedra, edges with eighteen NdSr4Nd8 cuboctahedra, faces with eight equivalent SrNd12 cuboctahedra, and faces with twelve NdSr4Nd8 cuboctahedra. There are six shorter (3.81 Å) and six longer (3.83 Å) Sr–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Sr and eight Nd atoms to form distorted NdSr4Nd8 cuboctahedra that share corners with four equivalent SrNd12 cuboctahedra, corners with fourteen equivalent NdSr4Nd8 cuboctahedra, edges with six equivalent SrNd12 cuboctahedra, edges with twelve NdSr4Nd8 cuboctahedra, faces with four equivalent SrNd12 cuboctahedra, and faces with sixteen NdSr4Nd8 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.68–3.99 Å. In the second Nd site, Nd is bonded to four equivalent Sr and eight equivalent Nd atoms to form distorted NdSr4Nd8 cuboctahedra that share corners with four equivalent SrNd12 cuboctahedra, corners with fourteen NdSr4Nd8 cuboctahedra, edges with six equivalent SrNd12 cuboctahedra, edges with twelve equivalent NdSr4Nd8 cuboctahedra, faces with four equivalent SrNd12 cuboctahedra, and faces with sixteen NdSr4Nd8 cuboctahedra.},

  doi          = {10.17188/1729557},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1729557

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