Materials Data on PaBr3O by Materials Project

doi:10.17188/1264365

Title: Materials Data on PaBr3O by Materials Project

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Abstract

PaOBr3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two PaOBr3 ribbons oriented in the (0, 1, 0) direction. Pa5+ is bonded to three equivalent O2- and four Br1- atoms to form distorted edge-sharing PaBr4O3 pentagonal bipyramids. There are two shorter (2.20 Å) and one longer (2.34 Å) Pa–O bond lengths. There are two shorter (2.67 Å) and two longer (2.97 Å) Pa–Br bond lengths. O2- is bonded in a distorted trigonal planar geometry to three equivalent Pa5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pa5+ atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-540540

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; PaBr3O; Br-O-Pa

OSTI Identifier:: 1264365

DOI:: https://doi.org/10.17188/1264365

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                    The Materials Project. Materials Data on PaBr3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264365.

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                    The Materials Project. Materials Data on PaBr3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1264365

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                    The Materials Project. 2020.  
"Materials Data on PaBr3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1264365.  https://www.osti.gov/servlets/purl/1264365. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1264365,

  title        = {Materials Data on PaBr3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PaOBr3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two PaOBr3 ribbons oriented in the (0, 1, 0) direction. Pa5+ is bonded to three equivalent O2- and four Br1- atoms to form distorted edge-sharing PaBr4O3 pentagonal bipyramids. There are two shorter (2.20 Å) and one longer (2.34 Å) Pa–O bond lengths. There are two shorter (2.67 Å) and two longer (2.97 Å) Pa–Br bond lengths. O2- is bonded in a distorted trigonal planar geometry to three equivalent Pa5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Pa5+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Pa5+ atoms.},

  doi          = {10.17188/1264365},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264365

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