Materials Data on Ba3Ca by Materials Project

doi:10.17188/1663502

Title: Materials Data on Ba3Ca by Materials Project

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Abstract

Ba3Ca 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 Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with four equivalent CaBa12 cuboctahedra, corners with fourteen equivalent BaBa8Ca4 cuboctahedra, edges with six equivalent CaBa12 cuboctahedra, edges with twelve equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Ca4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.31–4.37 Å. There are two shorter (4.32 Å) and two longer (4.34 Å) Ba–Ca bond lengths. Ca is bonded to twelve equivalent Ba atoms to form CaBa12 cuboctahedra that share corners with six equivalent CaBa12 cuboctahedra, corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eighteen equivalent BaBa8Ca4 cuboctahedra, faces with eight equivalent CaBa12 cuboctahedra, and faces with twelve equivalent BaBa8Ca4 cuboctahedra.

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-1183374

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; Ba3Ca; Ba-Ca

OSTI Identifier:: 1663502

DOI:: https://doi.org/10.17188/1663502

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                    The Materials Project. Materials Data on Ba3Ca by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663502.

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                    The Materials Project. Materials Data on Ba3Ca by Materials Project.  United States.  doi:https://doi.org/10.17188/1663502

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                    The Materials Project. 2020.  
"Materials Data on Ba3Ca by Materials Project".  United States.  doi:https://doi.org/10.17188/1663502.  https://www.osti.gov/servlets/purl/1663502. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1663502,

  title        = {Materials Data on Ba3Ca by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Ca 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 Ca atoms to form BaBa8Ca4 cuboctahedra that share corners with four equivalent CaBa12 cuboctahedra, corners with fourteen equivalent BaBa8Ca4 cuboctahedra, edges with six equivalent CaBa12 cuboctahedra, edges with twelve equivalent BaBa8Ca4 cuboctahedra, faces with four equivalent CaBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Ca4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.31–4.37 Å. There are two shorter (4.32 Å) and two longer (4.34 Å) Ba–Ca bond lengths. Ca is bonded to twelve equivalent Ba atoms to form CaBa12 cuboctahedra that share corners with six equivalent CaBa12 cuboctahedra, corners with twelve equivalent BaBa8Ca4 cuboctahedra, edges with eighteen equivalent BaBa8Ca4 cuboctahedra, faces with eight equivalent CaBa12 cuboctahedra, and faces with twelve equivalent BaBa8Ca4 cuboctahedra.},

  doi          = {10.17188/1663502},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1663502

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