Materials Data on U3P2S by Materials Project

doi:10.17188/1753979

Title: Materials Data on U3P2S by Materials Project

Abstract

U3P2S is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six equivalent P atoms to form UP6 octahedra that share corners with six equivalent UP3S3 octahedra and edges with twelve 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 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 2.77 Å. All U–S bond lengths are 2.76 Å. 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 equivalent 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°.

Publication Date:: 2020-05-02

Other Number(s):: mp-1216822

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; U3P2S; P-S-U

OSTI Identifier:: 1753979

DOI:: https://doi.org/10.17188/1753979

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                    The Materials Project. Materials Data on U3P2S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753979.

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                    The Materials Project. Materials Data on U3P2S by Materials Project.  United States.  doi:https://doi.org/10.17188/1753979

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                    The Materials Project. 2020.  
"Materials Data on U3P2S by Materials Project".  United States.  doi:https://doi.org/10.17188/1753979.  https://www.osti.gov/servlets/purl/1753979. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1753979,

  title        = {Materials Data on U3P2S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {U3P2S is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six equivalent P atoms to form UP6 octahedra that share corners with six equivalent UP3S3 octahedra and edges with twelve 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 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 2.77 Å. All U–S bond lengths are 2.76 Å. 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 equivalent 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          = {10.17188/1753979},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)