Materials Data on Li4VCr3O8 (SG:166) by Materials Project

doi:10.17188/1282039

Title: Materials Data on Li4VCr3O8 (SG:166) 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:: 2016-04-21

Other Number(s):: mp-853146

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; Cr-Li-O-V; Cr3 Li4 O8 V1; crystal structure

OSTI Identifier:: 1282039

DOI:: https://doi.org/10.17188/1282039

Citation Formats


                    Materials Data on Li4VCr3O8 (SG:166) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1282039.

Copy to clipboard


                    Materials Data on Li4VCr3O8 (SG:166) by Materials Project.  United States.  doi:https://doi.org/10.17188/1282039

Copy to clipboard


                    2016.  
"Materials Data on Li4VCr3O8 (SG:166) by Materials Project".  United States.  doi:https://doi.org/10.17188/1282039.  https://www.osti.gov/servlets/purl/1282039. Pub date:Thu Apr 21 20:00:00 EDT 2016

Copy to clipboard


                    
@article{osti_1282039,

  title        = {Materials Data on Li4VCr3O8 (SG:166) 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          = {10.17188/1282039},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1282039

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li4VCr3O8 (SG:2) 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 Li4VCr3O8 by Materials Project

Dataset

Li4VCr3O8 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 in a 4-coordinate geometry to two equivalent Cr3+ and six O2- atoms. Both Li–Cr bond lengths are 2.27 Å. There are a spread of Li–O bond distances ranging from 2.10–2.54 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Cr3+ and four O2- atoms. There are one shorter (2.25 Å) and one longer (2.26 Å) Li–Cr bond lengths. There are a spread of Li–O bond distances ranging frommore »« less
Materials Data on Li4VCr3O8 by Materials Project

Dataset

Li4VCr3O8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CrO6 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 2.16–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra thatmore »« less
Materials Data on Li4VCr3O8 by Materials Project

Dataset

Li4VCr3O8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.15–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2-more »« less
Materials Data on Li4VCr3O8 by Materials Project

Dataset

Li4VCr3O8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent VO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.14–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2-more »« less

Similar Records