Materials Data on Np(FeSi)2 by Materials Project

doi:10.17188/1275171

Title: Materials Data on Np(FeSi)2 by Materials Project

Abstract

Np(FeSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Np–Si bond lengths are 3.05 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Np3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.

Publication Date:: 2020-07-17

Other Number(s):: mp-569597

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; Np(FeSi)2; Fe-Np-Si

OSTI Identifier:: 1275171

DOI:: 10.17188/1275171

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                    The Materials Project. Materials Data on Np(FeSi)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275171.

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                    The Materials Project. Materials Data on Np(FeSi)2 by Materials Project.  United States.  doi:10.17188/1275171.

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                    The Materials Project. 2020.  
"Materials Data on Np(FeSi)2 by Materials Project".  United States.  doi:10.17188/1275171.  https://www.osti.gov/servlets/purl/1275171. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1275171,

  title        = {Materials Data on Np(FeSi)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Np(FeSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Np–Si bond lengths are 3.05 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Np3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.47 Å.},

  doi          = {10.17188/1275171},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)