Materials Data on LiIO3 by Materials Project

doi:10.17188/1199470

Title: Materials Data on LiIO3 by Materials Project

Abstract

LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-05-02

Other Number(s):: mp-23384

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; LiIO3; I-Li-O

OSTI Identifier:: 1199470

DOI:: 10.17188/1199470

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on LiIO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199470.

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                    Persson, Kristin, & Project, Materials. Materials Data on LiIO3 by Materials Project.  United States.  doi:10.17188/1199470.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on LiIO3 by Materials Project".  United States.  doi:10.17188/1199470.  https://www.osti.gov/servlets/purl/1199470. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1199470,

  title        = {Materials Data on LiIO3 by Materials Project},

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.},

  doi          = {10.17188/1199470},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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The Materials Project

Persson, Kristin

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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Materials Data on LiIO3 (SG:173) by Materials Project

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Materials Data on LiIO3 by Materials Project

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LiIO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted edge-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å.more »« less
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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)