Materials Data on BaTh3 by Materials Project

doi:10.17188/1316632

Title: Materials Data on BaTh3 by Materials Project

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Abstract

BaTh3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Th atoms to form BaTh12 cuboctahedra that share corners with four equivalent BaTh12 cuboctahedra, corners with eight equivalent ThBa4Th8 cuboctahedra, edges with eight equivalent BaTh12 cuboctahedra, edges with sixteen equivalent ThBa4Th8 cuboctahedra, faces with four equivalent BaTh12 cuboctahedra, and faces with fourteen ThBa4Th8 cuboctahedra. All Ba–Th bond lengths are 3.68 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Ba and eight Th atoms to form distorted ThBa4Th8 cuboctahedra that share corners with twelve equivalent ThBa4Th8 cuboctahedra, edges with eight equivalent BaTh12 cuboctahedra, edges with sixteen ThBa4Th8 cuboctahedra, faces with four equivalent BaTh12 cuboctahedra, and faces with fourteen ThBa4Th8 cuboctahedra. All Th–Th bond lengths are 3.68 Å. In the second Th site, Th is bonded to four equivalent Ba and eight equivalent Th atoms to form distorted ThBa4Th8 cuboctahedra that share corners with four equivalent ThBa4Th8 cuboctahedra, corners with eight equivalent BaTh12 cuboctahedra, edges with twenty-four ThBa4Th8 cuboctahedra, faces with six equivalent BaTh12 cuboctahedra, and faces with twelve ThBa4Th8 cuboctahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-984796

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; BaTh3; Ba-Th

OSTI Identifier:: 1316632

DOI:: https://doi.org/10.17188/1316632

Citation Formats


                    The Materials Project. Materials Data on BaTh3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316632.

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                    The Materials Project. Materials Data on BaTh3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316632

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                    The Materials Project. 2020.  
"Materials Data on BaTh3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316632.  https://www.osti.gov/servlets/purl/1316632. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1316632,

  title        = {Materials Data on BaTh3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaTh3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Th atoms to form BaTh12 cuboctahedra that share corners with four equivalent BaTh12 cuboctahedra, corners with eight equivalent ThBa4Th8 cuboctahedra, edges with eight equivalent BaTh12 cuboctahedra, edges with sixteen equivalent ThBa4Th8 cuboctahedra, faces with four equivalent BaTh12 cuboctahedra, and faces with fourteen ThBa4Th8 cuboctahedra. All Ba–Th bond lengths are 3.68 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Ba and eight Th atoms to form distorted ThBa4Th8 cuboctahedra that share corners with twelve equivalent ThBa4Th8 cuboctahedra, edges with eight equivalent BaTh12 cuboctahedra, edges with sixteen ThBa4Th8 cuboctahedra, faces with four equivalent BaTh12 cuboctahedra, and faces with fourteen ThBa4Th8 cuboctahedra. All Th–Th bond lengths are 3.68 Å. In the second Th site, Th is bonded to four equivalent Ba and eight equivalent Th atoms to form distorted ThBa4Th8 cuboctahedra that share corners with four equivalent ThBa4Th8 cuboctahedra, corners with eight equivalent BaTh12 cuboctahedra, edges with twenty-four ThBa4Th8 cuboctahedra, faces with six equivalent BaTh12 cuboctahedra, and faces with twelve ThBa4Th8 cuboctahedra.},

  doi          = {10.17188/1316632},

  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/10.17188/1316632

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