Materials Data on LiMnF4 by Materials Project

doi:10.17188/1707564

Title: Materials Data on LiMnF4 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:: 2020-04-29

Other Number(s):: mp-759098

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; F-Li-Mn; LiMnF4; crystal structure

OSTI Identifier:: 1707564

DOI:: https://doi.org/10.17188/1707564

Citation Formats


                    Materials Data on LiMnF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707564.

Copy to clipboard


                    Materials Data on LiMnF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707564

Copy to clipboard


                    2020.  
"Materials Data on LiMnF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707564.  https://www.osti.gov/servlets/purl/1707564. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1707564,

  title        = {Materials Data on LiMnF4 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          = {10.17188/1707564},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1707564

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiMnF4 by Materials Project

Dataset

LiMnF4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There is two shorter (1.93 Å) and two longer (2.00 Å) Li–F bond length. Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with six equivalent LiF4 trigonal pyramids and edges with two equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.83–2.23 Å. There are two inequivalent F1-more »« less
Materials Data on LiMnF4 by Materials Project

Dataset

LiMnF4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with six equivalent MnF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Li–F bond distances ranging from 2.05–2.25 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with two equivalentmore »« less
Materials Data on LiMnF4 by Materials Project

Dataset

LiMnF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six MnF6 octahedra and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–78°. There is two shorter (1.88 Å) and two longer (2.02 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longermore »« less
Materials Data on LiMnF4 by Materials Project

Dataset

LiMnF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent MnF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–F bond distances ranging from 2.01–2.25 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spreadmore »« less
Materials Data on LiMnF4 by Materials Project

Dataset

LiMnF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.87 Å) and two longer (1.93 Å) Li–F bond length. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with two equivalent MnF6 octahedra. There is two shorter (1.83 Å) and four longer (2.08 Å) Mn–F bond length. There are two inequivalent F1- sites. Inmore »« less

Similar Records