Materials Data on VCr2Fe3(PO4)6 by Materials Project

doi:10.17188/1729006

Title: Materials Data on VCr2Fe3(PO4)6 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:: 2020-06-05

Other Number(s):: mp-774917

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-Fe-O-P-V; VCr2Fe3(PO4)6; crystal structure

OSTI Identifier:: 1729006

DOI:: https://doi.org/10.17188/1729006

Citation Formats


                    Materials Data on VCr2Fe3(PO4)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729006.

Copy to clipboard


                    Materials Data on VCr2Fe3(PO4)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729006

Copy to clipboard


                    2020.  
"Materials Data on VCr2Fe3(PO4)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729006.  https://www.osti.gov/servlets/purl/1729006. Pub date:Fri Jun 05 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1729006,

  title        = {Materials Data on VCr2Fe3(PO4)6 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          = {10.17188/1729006},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1729006

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Cs2Sr2Li3B3(PO4)6 by Materials Project

Dataset

Li3Cs2Sr2B3P6O24 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.18 Å) and three longer (3.34 Å) Cs–O bond lengths. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one SrO6more »« less
Materials Data on Li4Cu7(PO4)6 by Materials Project

Dataset

Li4Cu7(PO4)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three 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 1.99–2.63 Å. In the second 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 1.96–2.74 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging frommore »« less
Materials Data on Li4Cu7(PO4)6 by Materials Project

Dataset

Li4Cu7(PO4)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.23 Å) and two longer (2.29 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.82 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bondmore »« less
Materials Data on Mn2V3Fe(PO4)6 by Materials Project

Dataset

V3Mn2Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.02 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.04 Å) V–O bond length. In the third V4+ site, V4+ is bondedmore »« less
Materials Data on VFe3Ni2(PO4)6 by Materials Project

Dataset

VFe3Ni2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.82 Å) and three longer (1.98 Å) V–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one NiO6 octahedra. There are three shorter (1.94 Å) and three longer (2.13 Å) Fe–O bond lengths. In the second Fe3+ site,more »« less

Similar Records