Materials Data on Li4V3CrO8 (SG:10) by Materials Project

doi:10.17188/1303464

Title: Materials Data on Li4V3CrO8 (SG:10) 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:: 2014-07-09

Other Number(s):: mp-775729

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; Cr1 Li4 O8 V3; Cr-Li-O-V; ; electronic bandstructure

OSTI Identifier:: 1303464

DOI:: 10.17188/1303464

Citation Formats


                    Persson, Kristin. Materials Data on Li4V3CrO8 (SG:10) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1303464.

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                    Persson, Kristin. Materials Data on Li4V3CrO8 (SG:10) by Materials Project.  United States.  doi:10.17188/1303464.

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                    Persson, Kristin. 2014.  
"Materials Data on Li4V3CrO8 (SG:10) by Materials Project".  United States.  doi:10.17188/1303464.  https://www.osti.gov/servlets/purl/1303464. Pub date:Wed Jul 09 00:00:00 EDT 2014

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@article{osti_1303464,

  title        = {Materials Data on Li4V3CrO8 (SG:10) 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          = {10.17188/1303464},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

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DOI: 10.17188/1303464

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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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Li4V3CrO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five VO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.17–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra thatmore »« 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)