Materials Data on BaPuO3 by Materials Project

doi:10.17188/1262209

Title: Materials Data on BaPuO3 by Materials Project

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Abstract

BaPuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. Pu4+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. All Pu–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-505025

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; BaPuO3; Ba-O-Pu

OSTI Identifier:: 1262209

DOI:: https://doi.org/10.17188/1262209

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                    The Materials Project. Materials Data on BaPuO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262209.

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                    The Materials Project. Materials Data on BaPuO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262209

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                    The Materials Project. 2020.  
"Materials Data on BaPuO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262209.  https://www.osti.gov/servlets/purl/1262209. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1262209,

  title        = {Materials Data on BaPuO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaPuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.29 Å. Pu4+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. All Pu–O bond lengths are 2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pu4+ atoms.},

  doi          = {10.17188/1262209},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1262209

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