Materials Data on Li2V2(SO4)3 (SG:15) by Materials Project

doi:10.17188/1273549

Title: Materials Data on Li2V2(SO4)3 (SG:15) by Materials Project

Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Authors:: Persson, Kristin

Publication Date:: 2016-04-23

Other Number(s):: mp-566770

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; Li2 O12 S3 V2; Li-O-S-V; ICSD-88458

OSTI Identifier:: 1273549

DOI:: 10.17188/1273549

Citation Formats


                    Persson, Kristin. Materials Data on Li2V2(SO4)3 (SG:15) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1273549.

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                    Persson, Kristin. Materials Data on Li2V2(SO4)3 (SG:15) by Materials Project.  United States.  doi:10.17188/1273549.

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                    Persson, Kristin. 2016.  
"Materials Data on Li2V2(SO4)3 (SG:15) by Materials Project".  United States.  doi:10.17188/1273549.  https://www.osti.gov/servlets/purl/1273549. Pub date:Sat Apr 23 00:00:00 EDT 2016

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@article{osti_1273549,

  title        = {Materials Data on Li2V2(SO4)3 (SG:15) by Materials Project},

  author       = {Persson, Kristin},

  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1273549},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

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DOI: 10.17188/1273549

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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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Li2V2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four SO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.55 Å. There are two inequivalent V5+ sites. In the first V5+more »« less
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Li2V2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four SO4 tetrahedra and edges with two equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of V–O bond distances ranging from 2.12–2.25 Å. There are two inequivalent S4+ sites. In the first S4+ site,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)