Materials Data on LiUN2 by Materials Project

doi:10.17188/1205392

Title: Materials Data on LiUN2 by Materials Project

Abstract

LiUN2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.23 Å. U5+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing UN6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.23 Å) and two longer (2.33 Å) U–N bond lengths. N3- is bonded to two equivalent Li1+ and three equivalent U5+ atoms to form a mixture of distorted edge and corner-sharing NLi2U3 square pyramids.

Publication Date:: 2020-07-16

Other Number(s):: mp-31066

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; LiUN2; Li-N-U

OSTI Identifier:: 1205392

DOI:: 10.17188/1205392

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                    The Materials Project. Materials Data on LiUN2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205392.

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                    The Materials Project. Materials Data on LiUN2 by Materials Project.  United States.  doi:10.17188/1205392.

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                    The Materials Project. 2020.  
"Materials Data on LiUN2 by Materials Project".  United States.  doi:10.17188/1205392.  https://www.osti.gov/servlets/purl/1205392. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1205392,

  title        = {Materials Data on LiUN2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiUN2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.23 Å. U5+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing UN6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are four shorter (2.23 Å) and two longer (2.33 Å) U–N bond lengths. N3- is bonded to two equivalent Li1+ and three equivalent U5+ atoms to form a mixture of distorted edge and corner-sharing NLi2U3 square pyramids.},

  doi          = {10.17188/1205392},

  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)