Materials Data on Pu2SO2 by Materials Project

doi:10.17188/1196878

Title: Materials Data on Pu2SO2 by Materials Project

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Abstract

Pu2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pu3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Pu–S bond lengths are 2.89 Å. There are three shorter (2.32 Å) and one longer (2.35 Å) Pu–O bond lengths. S2- is bonded to six equivalent Pu3+ atoms to form distorted SPu6 octahedra that share corners with twelve equivalent OPu4 tetrahedra, edges with six equivalent SPu6 octahedra, and edges with six equivalent OPu4 tetrahedra. O2- is bonded to four equivalent Pu3+ atoms to form OPu4 tetrahedra that share corners with six equivalent SPu6 octahedra, corners with six equivalent OPu4 tetrahedra, edges with three equivalent SPu6 octahedra, and edges with three equivalent OPu4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–51°.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-21421

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; Pu2SO2; O-Pu-S

OSTI Identifier:: 1196878

DOI:: https://doi.org/10.17188/1196878

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                    The Materials Project. Materials Data on Pu2SO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1196878.

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                    The Materials Project. Materials Data on Pu2SO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1196878

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                    The Materials Project. 2020.  
"Materials Data on Pu2SO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1196878.  https://www.osti.gov/servlets/purl/1196878. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1196878,

  title        = {Materials Data on Pu2SO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pu2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pu3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Pu–S bond lengths are 2.89 Å. There are three shorter (2.32 Å) and one longer (2.35 Å) Pu–O bond lengths. S2- is bonded to six equivalent Pu3+ atoms to form distorted SPu6 octahedra that share corners with twelve equivalent OPu4 tetrahedra, edges with six equivalent SPu6 octahedra, and edges with six equivalent OPu4 tetrahedra. O2- is bonded to four equivalent Pu3+ atoms to form OPu4 tetrahedra that share corners with six equivalent SPu6 octahedra, corners with six equivalent OPu4 tetrahedra, edges with three equivalent SPu6 octahedra, and edges with three equivalent OPu4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–51°.},

  doi          = {10.17188/1196878},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1196878

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