Materials Data on PuWC2 by Materials Project

doi:10.17188/1730653

Title: Materials Data on PuWC2 by Materials Project

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Abstract

PuWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded to seven C4- atoms to form distorted PuC7 pentagonal bipyramids that share corners with four equivalent PuC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent PuC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent PuC7 pentagonal bipyramids. There are a spread of Pu–C bond distances ranging from 2.44–2.54 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent PuC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent PuC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.08–2.25 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu3+ and two equivalent W5+ atoms to form a mixture of corner, edge, and face-sharing CPu4W2 octahedra. The corner-sharing octahedra tilt angles range from 12–59°. In the second C4- site, C4- is bonded to three equivalent Pu3+ and three equivalent W5+ atoms to form a mixture of corner, edge, and face-sharing CPu3W3 octahedra.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1188092

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; PuWC2; C-Pu-W

OSTI Identifier:: 1730653

DOI:: https://doi.org/10.17188/1730653

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                    The Materials Project. Materials Data on PuWC2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730653.

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                    The Materials Project. Materials Data on PuWC2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730653

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                    The Materials Project. 2020.  
"Materials Data on PuWC2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730653.  https://www.osti.gov/servlets/purl/1730653. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1730653,

  title        = {Materials Data on PuWC2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PuWC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pu3+ is bonded to seven C4- atoms to form distorted PuC7 pentagonal bipyramids that share corners with four equivalent PuC7 pentagonal bipyramids, corners with three equivalent WC5 trigonal bipyramids, edges with four equivalent PuC7 pentagonal bipyramids, edges with seven equivalent WC5 trigonal bipyramids, and faces with two equivalent PuC7 pentagonal bipyramids. There are a spread of Pu–C bond distances ranging from 2.44–2.54 Å. W5+ is bonded to five C4- atoms to form WC5 trigonal bipyramids that share corners with three equivalent PuC7 pentagonal bipyramids, corners with four equivalent WC5 trigonal bipyramids, edges with seven equivalent PuC7 pentagonal bipyramids, and edges with two equivalent WC5 trigonal bipyramids. There are a spread of W–C bond distances ranging from 2.08–2.25 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu3+ and two equivalent W5+ atoms to form a mixture of corner, edge, and face-sharing CPu4W2 octahedra. The corner-sharing octahedra tilt angles range from 12–59°. In the second C4- site, C4- is bonded to three equivalent Pu3+ and three equivalent W5+ atoms to form a mixture of corner, edge, and face-sharing CPu3W3 octahedra. The corner-sharing octahedra tilt angles range from 12–59°.},

  doi          = {10.17188/1730653},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1730653

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