Materials Data on Li4MnV3(P2O7)4 by Materials Project

doi:10.17188/1710898

Title: Materials Data on Li4MnV3(P2O7)4 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:: 2019-10-23

Other Number(s):: mp-777395

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; Li-Mn-O-P-V; Li4MnV3(P2O7)4; crystal structure

OSTI Identifier:: 1710898

DOI:: https://doi.org/10.17188/1710898

Citation Formats


                    Materials Data on Li4MnV3(P2O7)4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1710898.

Copy to clipboard


                    Materials Data on Li4MnV3(P2O7)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1710898

Copy to clipboard


                    2019.  
"Materials Data on Li4MnV3(P2O7)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1710898.  https://www.osti.gov/servlets/purl/1710898. Pub date:Wed Oct 23 00:00:00 EDT 2019

Copy to clipboard


                    
@article{osti_1710898,

  title        = {Materials Data on Li4MnV3(P2O7)4 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          = {10.17188/1710898},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {10}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1710898

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li4MnV3(P2O7)4 by Materials Project

Dataset

Li4V3Mn(P2O7)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.70 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances rangingmore »« less
Materials Data on Li4MnV3(P2O7)4 by Materials Project

Dataset

Li4V3Mn(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bondmore »« less
Materials Data on Li4MnV3(P2O7)4 by Materials Project

Dataset

Li4V3Mn(P2O7)4 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 in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bondmore »« less
Materials Data on Li4MnV3(P2O7)4 by Materials Project

Dataset

Li4V3Mn(P2O7)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bondmore »« less
Materials Data on Li4MnV3(P2O7)4 by Materials Project

Dataset

Li4V3Mn(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.71–1.91 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one P5+ and four O2- atoms. The Li–P bond length is 1.99 Å. There are a spread of Li–O bond distances ranging from 1.52–2.77 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms.more »« less

Similar Records