Materials Data on U5P4S by Materials Project

doi:10.17188/1687679

Title: Materials Data on U5P4S by Materials Project

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Abstract

U5P4S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six P atoms to form a mixture of corner and edge-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the second U site, U is bonded to six equivalent P atoms to form a mixture of corner and edge-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the third U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.76 Å. All U–S bond lengths are 2.76 Å. There are two inequivalent P sites. In the first P site, P is bonded to six U atoms to form PU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent SU6 octahedra, and edges with nine PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1216889

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; U5P4S; P-S-U

OSTI Identifier:: 1687679

DOI:: https://doi.org/10.17188/1687679

Citation Formats


                    The Materials Project. Materials Data on U5P4S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1687679.

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                    The Materials Project. Materials Data on U5P4S by Materials Project.  United States.  doi:https://doi.org/10.17188/1687679

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                    The Materials Project. 2020.  
"Materials Data on U5P4S by Materials Project".  United States.  doi:https://doi.org/10.17188/1687679.  https://www.osti.gov/servlets/purl/1687679. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1687679,

  title        = {Materials Data on U5P4S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U5P4S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six P atoms to form a mixture of corner and edge-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the second U site, U is bonded to six equivalent P atoms to form a mixture of corner and edge-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the third U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.76 Å. All U–S bond lengths are 2.76 Å. There are two inequivalent P sites. In the first P site, P is bonded to six U atoms to form PU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent SU6 octahedra, and edges with nine PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P site, P is bonded to six U atoms to form a mixture of corner and edge-sharing PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six equivalent U atoms to form SU6 octahedra that share corners with six equivalent PU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1687679},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1687679

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