Materials Data on NdLu3 by Materials Project

doi:10.17188/1728434

Title: Materials Data on NdLu3 by Materials Project

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Abstract

Lu3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.63 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. In the second Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. Both Lu–Lu bond lengths are 3.47 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. In the third Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to formmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1186318

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; NdLu3; Lu-Nd

OSTI Identifier:: 1728434

DOI:: https://doi.org/10.17188/1728434

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                    The Materials Project. Materials Data on NdLu3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1728434.

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                    The Materials Project. Materials Data on NdLu3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728434

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                    The Materials Project. 2020.  
"Materials Data on NdLu3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728434.  https://www.osti.gov/servlets/purl/1728434. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1728434,

  title        = {Materials Data on NdLu3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu3Nd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.63 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. In the second Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. Both Lu–Lu bond lengths are 3.47 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. In the third Lu site, Lu is bonded to eight Lu and four equivalent Nd atoms to form LuNd4Lu8 cuboctahedra that share corners with four equivalent NdLu12 cuboctahedra, corners with fourteen LuNd4Lu8 cuboctahedra, edges with six equivalent NdLu12 cuboctahedra, edges with twelve LuNd4Lu8 cuboctahedra, faces with four equivalent NdLu12 cuboctahedra, and faces with sixteen LuNd4Lu8 cuboctahedra. There are a spread of Lu–Lu bond distances ranging from 3.47–3.63 Å. There are two shorter (3.51 Å) and two longer (3.57 Å) Lu–Nd bond lengths. Nd is bonded to twelve Lu atoms to form NdLu12 cuboctahedra that share corners with six equivalent NdLu12 cuboctahedra, corners with twelve LuNd4Lu8 cuboctahedra, edges with eighteen LuNd4Lu8 cuboctahedra, faces with eight equivalent NdLu12 cuboctahedra, and faces with twelve LuNd4Lu8 cuboctahedra.},

  doi          = {10.17188/1728434},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1728434

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