Materials Data on PuUC3 by Materials Project

doi:10.17188/1711301

Title: Materials Data on PuUC3 by Materials Project

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Abstract

PuUC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pu6+ is bonded in a 6-coordinate geometry to nine C4- atoms. There are a spread of Pu–C bond distances ranging from 2.45–2.78 Å. U6+ is bonded in a 6-coordinate geometry to six C4- atoms. There are three shorter (2.45 Å) and three longer (2.54 Å) U–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent Pu6+, two equivalent U6+, and one C4- atom to form a mixture of distorted corner and edge-sharing CPu2U2C trigonal bipyramids. The C–C bond length is 1.41 Å. In the second C4- site, C4- is bonded to four equivalent Pu6+, two equivalent U6+, and one C4- atom to form distorted CPu4U2C trigonal bipyramids that share corners with twenty CPu2U2C trigonal bipyramids, edges with five CPu4U2C trigonal bipyramids, and faces with four equivalent CPu4U2C trigonal bipyramids.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1219701

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; PuUC3; C-Pu-U

OSTI Identifier:: 1711301

DOI:: https://doi.org/10.17188/1711301

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                    The Materials Project. Materials Data on PuUC3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1711301.

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                    The Materials Project. Materials Data on PuUC3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1711301

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                    The Materials Project. 2020.  
"Materials Data on PuUC3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1711301.  https://www.osti.gov/servlets/purl/1711301. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1711301,

  title        = {Materials Data on PuUC3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PuUC3 is Plutonium carbide-derived structured and crystallizes in the cubic I2_13 space group. The structure is three-dimensional. Pu6+ is bonded in a 6-coordinate geometry to nine C4- atoms. There are a spread of Pu–C bond distances ranging from 2.45–2.78 Å. U6+ is bonded in a 6-coordinate geometry to six C4- atoms. There are three shorter (2.45 Å) and three longer (2.54 Å) U–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent Pu6+, two equivalent U6+, and one C4- atom to form a mixture of distorted corner and edge-sharing CPu2U2C trigonal bipyramids. The C–C bond length is 1.41 Å. In the second C4- site, C4- is bonded to four equivalent Pu6+, two equivalent U6+, and one C4- atom to form distorted CPu4U2C trigonal bipyramids that share corners with twenty CPu2U2C trigonal bipyramids, edges with five CPu4U2C trigonal bipyramids, and faces with four equivalent CPu4U2C trigonal bipyramids.},

  doi          = {10.17188/1711301},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1711301

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