Materials Data on Ba3Y by Materials Project

doi:10.17188/1653031

Title: Materials Data on Ba3Y by Materials Project

Dataset
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Abstract

Ba3Y 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 Y atoms to form distorted BaBa8Y4 cuboctahedra that share corners with four equivalent YBa12 cuboctahedra, corners with fourteen equivalent BaBa8Y4 cuboctahedra, edges with six equivalent YBa12 cuboctahedra, edges with twelve equivalent BaBa8Y4 cuboctahedra, faces with four equivalent YBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Y4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.08–4.36 Å. There are two shorter (4.11 Å) and two longer (4.22 Å) Ba–Y bond lengths. Y is bonded to twelve equivalent Ba atoms to form YBa12 cuboctahedra that share corners with six equivalent YBa12 cuboctahedra, corners with twelve equivalent BaBa8Y4 cuboctahedra, edges with eighteen equivalent BaBa8Y4 cuboctahedra, faces with eight equivalent YBa12 cuboctahedra, and faces with twelve equivalent BaBa8Y4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-1183355

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; Ba3Y; Ba-Y

OSTI Identifier:: 1653031

DOI:: https://doi.org/10.17188/1653031

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                    The Materials Project. Materials Data on Ba3Y by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1653031.

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                    The Materials Project. Materials Data on Ba3Y by Materials Project.  United States.  doi:https://doi.org/10.17188/1653031

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                    The Materials Project. 2020.  
"Materials Data on Ba3Y by Materials Project".  United States.  doi:https://doi.org/10.17188/1653031.  https://www.osti.gov/servlets/purl/1653031. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1653031,

  title        = {Materials Data on Ba3Y by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Y 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 Y atoms to form distorted BaBa8Y4 cuboctahedra that share corners with four equivalent YBa12 cuboctahedra, corners with fourteen equivalent BaBa8Y4 cuboctahedra, edges with six equivalent YBa12 cuboctahedra, edges with twelve equivalent BaBa8Y4 cuboctahedra, faces with four equivalent YBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Y4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.08–4.36 Å. There are two shorter (4.11 Å) and two longer (4.22 Å) Ba–Y bond lengths. Y is bonded to twelve equivalent Ba atoms to form YBa12 cuboctahedra that share corners with six equivalent YBa12 cuboctahedra, corners with twelve equivalent BaBa8Y4 cuboctahedra, edges with eighteen equivalent BaBa8Y4 cuboctahedra, faces with eight equivalent YBa12 cuboctahedra, and faces with twelve equivalent BaBa8Y4 cuboctahedra.},

  doi          = {10.17188/1653031},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1653031

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