Materials Data on BaPm3 by Materials Project

doi:10.17188/1747039

Title: Materials Data on BaPm3 by Materials Project

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Abstract

BaPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Pm atoms to form BaPm12 cuboctahedra that share corners with four equivalent BaPm12 cuboctahedra, corners with eight equivalent PmBa4Pm8 cuboctahedra, edges with eight equivalent BaPm12 cuboctahedra, edges with sixteen equivalent PmBa4Pm8 cuboctahedra, faces with four equivalent BaPm12 cuboctahedra, and faces with fourteen PmBa4Pm8 cuboctahedra. There are eight shorter (3.77 Å) and four longer (3.83 Å) Ba–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Ba and eight Pm atoms to form PmBa4Pm8 cuboctahedra that share corners with twelve equivalent PmBa4Pm8 cuboctahedra, edges with eight equivalent BaPm12 cuboctahedra, edges with sixteen PmBa4Pm8 cuboctahedra, faces with four equivalent BaPm12 cuboctahedra, and faces with fourteen PmBa4Pm8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.83 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Ba and eight equivalent Pm atoms to form PmBa4Pm8 cuboctahedra that share corners with four equivalent PmBa4Pm8 cuboctahedra, corners with eight equivalent BaPm12 cuboctahedra, edges with twenty-four PmBa4Pm8 cuboctahedra, faces with six equivalent BaPm12 cuboctahedra, and faces withmore » twelve PmBa4Pm8 cuboctahedra.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1183326

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; BaPm3; Ba-Pm

OSTI Identifier:: 1747039

DOI:: https://doi.org/10.17188/1747039

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                    The Materials Project. Materials Data on BaPm3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747039.

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                    The Materials Project. Materials Data on BaPm3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747039

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                    The Materials Project. 2020.  
"Materials Data on BaPm3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747039.  https://www.osti.gov/servlets/purl/1747039. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1747039,

  title        = {Materials Data on BaPm3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Pm atoms to form BaPm12 cuboctahedra that share corners with four equivalent BaPm12 cuboctahedra, corners with eight equivalent PmBa4Pm8 cuboctahedra, edges with eight equivalent BaPm12 cuboctahedra, edges with sixteen equivalent PmBa4Pm8 cuboctahedra, faces with four equivalent BaPm12 cuboctahedra, and faces with fourteen PmBa4Pm8 cuboctahedra. There are eight shorter (3.77 Å) and four longer (3.83 Å) Ba–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Ba and eight Pm atoms to form PmBa4Pm8 cuboctahedra that share corners with twelve equivalent PmBa4Pm8 cuboctahedra, edges with eight equivalent BaPm12 cuboctahedra, edges with sixteen PmBa4Pm8 cuboctahedra, faces with four equivalent BaPm12 cuboctahedra, and faces with fourteen PmBa4Pm8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.83 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Ba and eight equivalent Pm atoms to form PmBa4Pm8 cuboctahedra that share corners with four equivalent PmBa4Pm8 cuboctahedra, corners with eight equivalent BaPm12 cuboctahedra, edges with twenty-four PmBa4Pm8 cuboctahedra, faces with six equivalent BaPm12 cuboctahedra, and faces with twelve PmBa4Pm8 cuboctahedra.},

  doi          = {10.17188/1747039},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1747039

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