Materials Data on Ba3Pr by Materials Project

doi:10.17188/1749590

Title: Materials Data on Ba3Pr by Materials Project

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Abstract

Ba3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Pr atoms to form distorted BaBa8Pr4 cuboctahedra that share corners with four equivalent PrBa12 cuboctahedra, corners with fourteen equivalent BaBa8Pr4 cuboctahedra, edges with six equivalent PrBa12 cuboctahedra, edges with twelve equivalent BaBa8Pr4 cuboctahedra, faces with four equivalent PrBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Pr4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.13–4.42 Å. There are two shorter (4.13 Å) and two longer (4.27 Å) Ba–Pr bond lengths. Pr is bonded to twelve equivalent Ba atoms to form PrBa12 cuboctahedra that share corners with six equivalent PrBa12 cuboctahedra, corners with twelve equivalent BaBa8Pr4 cuboctahedra, edges with eighteen equivalent BaBa8Pr4 cuboctahedra, faces with eight equivalent PrBa12 cuboctahedra, and faces with twelve equivalent BaBa8Pr4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1183368

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; Ba3Pr; Ba-Pr

OSTI Identifier:: 1749590

DOI:: https://doi.org/10.17188/1749590

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                    The Materials Project. Materials Data on Ba3Pr by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749590.

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                    The Materials Project. Materials Data on Ba3Pr by Materials Project.  United States.  doi:https://doi.org/10.17188/1749590

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                    The Materials Project. 2020.  
"Materials Data on Ba3Pr by Materials Project".  United States.  doi:https://doi.org/10.17188/1749590.  https://www.osti.gov/servlets/purl/1749590. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1749590,

  title        = {Materials Data on Ba3Pr by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Pr atoms to form distorted BaBa8Pr4 cuboctahedra that share corners with four equivalent PrBa12 cuboctahedra, corners with fourteen equivalent BaBa8Pr4 cuboctahedra, edges with six equivalent PrBa12 cuboctahedra, edges with twelve equivalent BaBa8Pr4 cuboctahedra, faces with four equivalent PrBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Pr4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.13–4.42 Å. There are two shorter (4.13 Å) and two longer (4.27 Å) Ba–Pr bond lengths. Pr is bonded to twelve equivalent Ba atoms to form PrBa12 cuboctahedra that share corners with six equivalent PrBa12 cuboctahedra, corners with twelve equivalent BaBa8Pr4 cuboctahedra, edges with eighteen equivalent BaBa8Pr4 cuboctahedra, faces with eight equivalent PrBa12 cuboctahedra, and faces with twelve equivalent BaBa8Pr4 cuboctahedra.},

  doi          = {10.17188/1749590},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1749590

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