Materials Data on LiNbO3 by Materials Project

doi:10.17188/1267574

Title: Materials Data on LiNbO3 by Materials Project

Abstract

LiNbO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.01 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Nb5+ atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-552588

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; LiNbO3; Li-Nb-O

OSTI Identifier:: 1267574

DOI:: 10.17188/1267574

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                    The Materials Project. Materials Data on LiNbO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267574.

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                    The Materials Project. Materials Data on LiNbO3 by Materials Project.  United States.  doi:10.17188/1267574.

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                    The Materials Project. 2020.  
"Materials Data on LiNbO3 by Materials Project".  United States.  doi:10.17188/1267574.  https://www.osti.gov/servlets/purl/1267574. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1267574,

  title        = {Materials Data on LiNbO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiNbO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. Nb5+ is bonded to six equivalent O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Nb–O bond lengths are 2.01 Å. O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1267574},

  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)