Materials Data on La3Zr by Materials Project

doi:10.17188/1744833

Title: Materials Data on La3Zr by Materials Project

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Abstract

La3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Zr atoms to form distorted LaLa8Zr4 cuboctahedra that share corners with four equivalent ZrLa12 cuboctahedra, corners with fourteen equivalent LaLa8Zr4 cuboctahedra, edges with six equivalent ZrLa12 cuboctahedra, edges with twelve equivalent LaLa8Zr4 cuboctahedra, faces with four equivalent ZrLa12 cuboctahedra, and faces with sixteen equivalent LaLa8Zr4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.48–3.73 Å. There are two shorter (3.56 Å) and two longer (3.60 Å) La–Zr bond lengths. Zr is bonded to twelve equivalent La atoms to form ZrLa12 cuboctahedra that share corners with six equivalent ZrLa12 cuboctahedra, corners with twelve equivalent LaLa8Zr4 cuboctahedra, edges with eighteen equivalent LaLa8Zr4 cuboctahedra, faces with eight equivalent ZrLa12 cuboctahedra, and faces with twelve equivalent LaLa8Zr4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1185137

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; La3Zr; La-Zr

OSTI Identifier:: 1744833

DOI:: https://doi.org/10.17188/1744833

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                    The Materials Project. Materials Data on La3Zr by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744833.

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                    The Materials Project. Materials Data on La3Zr by Materials Project.  United States.  doi:https://doi.org/10.17188/1744833

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                    The Materials Project. 2020.  
"Materials Data on La3Zr by Materials Project".  United States.  doi:https://doi.org/10.17188/1744833.  https://www.osti.gov/servlets/purl/1744833. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1744833,

  title        = {Materials Data on La3Zr by Materials Project},

  author       = {The Materials Project},

  abstractNote = {La3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to eight equivalent La and four equivalent Zr atoms to form distorted LaLa8Zr4 cuboctahedra that share corners with four equivalent ZrLa12 cuboctahedra, corners with fourteen equivalent LaLa8Zr4 cuboctahedra, edges with six equivalent ZrLa12 cuboctahedra, edges with twelve equivalent LaLa8Zr4 cuboctahedra, faces with four equivalent ZrLa12 cuboctahedra, and faces with sixteen equivalent LaLa8Zr4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.48–3.73 Å. There are two shorter (3.56 Å) and two longer (3.60 Å) La–Zr bond lengths. Zr is bonded to twelve equivalent La atoms to form ZrLa12 cuboctahedra that share corners with six equivalent ZrLa12 cuboctahedra, corners with twelve equivalent LaLa8Zr4 cuboctahedra, edges with eighteen equivalent LaLa8Zr4 cuboctahedra, faces with eight equivalent ZrLa12 cuboctahedra, and faces with twelve equivalent LaLa8Zr4 cuboctahedra.},

  doi          = {10.17188/1744833},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1744833

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