Materials Data on Mn3Fe(PO4)4 by Materials Project

doi:10.17188/1740361

Title: Materials Data on Mn3Fe(PO4)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

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-766386

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Mn3Fe(PO4)4; Fe-Mn-O-P

OSTI Identifier:: 1740361

DOI:: https://doi.org/10.17188/1740361

Citation Formats


                    The Materials Project. Materials Data on Mn3Fe(PO4)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740361.

Copy to clipboard


                    The Materials Project. Materials Data on Mn3Fe(PO4)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740361

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Mn3Fe(PO4)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740361.  https://www.osti.gov/servlets/purl/1740361. Pub date:Fri May 01 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1740361,

  title        = {Materials Data on Mn3Fe(PO4)4 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          = {10.17188/1740361},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1740361

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Mn3Fe(PO4)4 (SG:8) 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 Mn3Fe(PO4)4 (SG:6) 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 Mn3Fe(PO4)4 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 Mn3Fe(PO4)6 by Materials Project

Dataset The Materials Project

Mn3Fe(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.96 Å) Mn–O bond length. In the second Mn+5.33+ site, Mn+5.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.94 Å) Mn–O bond length. In the third Mn+5.33+ site, Mn+5.33+ is bondedmore »« less
Materials Data on Mn3Fe by Materials Project

Dataset The Materials Project

Mn3Fe crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to ten Mn and two equivalent Fe atoms to form MnMn10Fe2 cuboctahedra that share corners with four equivalent MnMn10Fe2 cuboctahedra, corners with eight equivalent FeMn10Fe2 cuboctahedra, edges with four equivalent FeMn10Fe2 cuboctahedra, edges with twenty MnMn10Fe2 cuboctahedra, faces with six equivalent FeMn10Fe2 cuboctahedra, and faces with twelve MnMn10Fe2 cuboctahedra. There are eight shorter (2.52 Å) and two longer (2.54 Å) Mn–Mn bond lengths. Both Mn–Fe bond lengths are 2.53 Å. In the second Mnmore »« less

Similar Records