Materials Data on Pu2W2C3 by Materials Project

doi:10.17188/1732847

Title: Materials Data on Pu2W2C3 by Materials Project

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Abstract

Pu2W2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu4+ is bonded in a pentagonal planar geometry to five C4- atoms. There are two shorter (2.38 Å) and three longer (2.41 Å) Pu–C bond lengths. W2+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing WC4 trigonal pyramids. There are a spread of W–C bond distances ranging from 2.11–2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu4+ and two equivalent W2+ atoms to form CPu4W2 octahedra that share corners with twelve equivalent CPu3W3 octahedra, edges with two equivalent CPu4W2 octahedra, and faces with two equivalent CPu3W3 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. In the second C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent W2+ atoms to form CPu3W3 octahedra that share corners with six equivalent CPu4W2 octahedra, edges with six equivalent CPu3W3 octahedra, and a faceface with one CPu4W2 octahedra. The corner-sharing octahedra tilt angles range from 39–58°.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1078325

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; Pu2W2C3; C-Pu-W

OSTI Identifier:: 1732847

DOI:: https://doi.org/10.17188/1732847

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                    The Materials Project. Materials Data on Pu2W2C3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732847.

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                    The Materials Project. Materials Data on Pu2W2C3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732847

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                    The Materials Project. 2020.  
"Materials Data on Pu2W2C3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732847.  https://www.osti.gov/servlets/purl/1732847. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1732847,

  title        = {Materials Data on Pu2W2C3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pu2W2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu4+ is bonded in a pentagonal planar geometry to five C4- atoms. There are two shorter (2.38 Å) and three longer (2.41 Å) Pu–C bond lengths. W2+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing WC4 trigonal pyramids. There are a spread of W–C bond distances ranging from 2.11–2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Pu4+ and two equivalent W2+ atoms to form CPu4W2 octahedra that share corners with twelve equivalent CPu3W3 octahedra, edges with two equivalent CPu4W2 octahedra, and faces with two equivalent CPu3W3 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. In the second C4- site, C4- is bonded to three equivalent Pu4+ and three equivalent W2+ atoms to form CPu3W3 octahedra that share corners with six equivalent CPu4W2 octahedra, edges with six equivalent CPu3W3 octahedra, and a faceface with one CPu4W2 octahedra. The corner-sharing octahedra tilt angles range from 39–58°.},

  doi          = {10.17188/1732847},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732847

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