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

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:: https://doi.org/10.17188/1303464

Citation Formats


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

Copy to clipboard


                    The Materials Project. Materials Data on Li4V3CrO8 (SG:10) by Materials Project.  United States.  doi:https://doi.org/10.17188/1303464

Copy to clipboard


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

Copy to clipboard


                    
@article{osti_1303464,

  title        = {Materials Data on Li4V3CrO8 (SG:10) by Materials Project},

  author       = {The Materials Project},

  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}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1303464

Save / Share:

Export Metadata

Save to My Library

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 »

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Li4V3CrO8 (SG:2) by Materials Project

Dataset The Materials Project

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
Materials Data on Li4V3CrO8 (SG:12) by Materials Project

Dataset The Materials Project

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
Materials Data on Li4V3CrO8 (SG:2) by Materials Project

Dataset The Materials Project

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
Materials Data on Li4V3CrO8 by Materials Project

Dataset The Materials Project

Li4V3CrO8 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 two equivalent CrO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.16–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2-more »« less
Materials Data on Li4V3CrO8 by Materials Project

Dataset The Materials Project

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

Similar Records

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)