Materials Data on Li4V3O8 (SG:11) by Materials Project

doi:10.17188/1206258

Title: Materials Data on Li4V3O8 (SG:11) by Materials Project

Dataset
Other Related Research

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:: 2014-07-08

Other Number(s):: mp-32491

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; crystal structure; electronic bandstructure; ICSD-67845; Li-O-V; Li4 O8 V3

OSTI Identifier:: 1206258

DOI:: https://doi.org/10.17188/1206258

Citation Formats


                    Materials Data on Li4V3O8 (SG:11) by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1206258.

Copy to clipboard


                    Materials Data on Li4V3O8 (SG:11) by Materials Project.  United States.  doi:https://doi.org/10.17188/1206258

Copy to clipboard


                    2014.  
"Materials Data on Li4V3O8 (SG:11) by Materials Project".  United States.  doi:https://doi.org/10.17188/1206258.  https://www.osti.gov/servlets/purl/1206258. Pub date:Tue Jul 08 20:00:00 EDT 2014

Copy to clipboard


                    
@article{osti_1206258,

  title        = {Materials Data on Li4V3O8 (SG:11) by 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          = {10.17188/1206258},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1206258

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li4V3O8 by Materials Project

Dataset

Li4V3O8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share edges with six equivalent LiO6 octahedra and edges with six equivalent VO6 octahedra. All Li–O bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range frommore »« less
Materials Data on Li4V3O8 by Materials Project

Dataset

Li4V3O8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 13°. All Li–O bond lengths are 2.20 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.89 Å) and three longer (2.10 Å) Li–O bond length. In the third Li1+ site,more »« less
Materials Data on Li4V3O8 by Materials Project

Dataset

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 Li4V3O8 by Materials Project

Dataset

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 Li4V3O8 by Materials Project

Dataset

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

Similar Records