Materials Data on LiMn4O8 by Materials Project

doi:10.17188/1305772

Title: Materials Data on LiMn4O8 by Materials Project

Dataset
Other Related Research

Abstract

LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt anglesmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jun 05 00:00:00 EDT 2020

Other Number(s):: mp-1004762

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; LiMn4O8; Li-Mn-O

OSTI Identifier:: 1305772

DOI:: https://doi.org/10.17188/1305772

Citation Formats


                    The Materials Project. Materials Data on LiMn4O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305772.

Copy to clipboard


                    The Materials Project. Materials Data on LiMn4O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305772

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on LiMn4O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305772.  https://www.osti.gov/servlets/purl/1305772. Pub date:Fri Jun 05 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1305772,

  title        = {Materials Data on LiMn4O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.46 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.75+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.75+ atoms to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.75+ atoms to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.75+ atoms to form a mixture of edge and corner-sharing OLiMn3 trigonal pyramids.},

  doi          = {10.17188/1305772},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jun 05 00:00:00 EDT 2020},

  month        = {Fri Jun 05 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1305772

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiMn4O8 by Materials Project

Dataset The Materials Project

LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Li–O bond lengths are 2.01 Å. Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. There is three shorter (1.96 Å) and three longer (1.99 Å) Mn–O bond length. There are two inequivalent O2- sites. In themore »« less
Materials Data on LiMn4O8 by Materials Project

Dataset The Materials Project

LiMn4O8 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.78–2.89 Å. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded tomore »« less
Materials Data on LiMn4O8 by Materials Project

Dataset The Materials Project

LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.08 Å) and four longer (2.25 Å) Li–O bond lengths. There are three inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six MnO6more »« less
Materials Data on LiMn4O8 (SG:12) 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 LiMn4O8 by Materials Project

Dataset The Materials Project

LiMn4O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. There are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, edges with four MnO6 octahedra, and edgesmore »« less

Similar Records