Materials Data on Li(FeO2)2 by Materials Project

doi:10.17188/1686660

Title: Materials Data on Li(FeO2)2 by Materials Project

Dataset
Other Related Research

Abstract

Li(FeO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.48 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with twelve FeO6 octahedra and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Fe–O bond distances ranging frommore »« less

Publication Date:: 2020-05-04

Other Number(s):: mp-1178108

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; Fe-Li-O; Li(FeO2)2; crystal structure

OSTI Identifier:: 1686660

DOI:: https://doi.org/10.17188/1686660

Citation Formats


                    Materials Data on Li(FeO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686660.

Copy to clipboard


                    Materials Data on Li(FeO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686660

Copy to clipboard


                    2020.  
"Materials Data on Li(FeO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686660.  https://www.osti.gov/servlets/purl/1686660. Pub date:Mon May 04 04:00:00 UTC 2020

Copy to clipboard


                    
@article{osti_1686660,

  title        = {Materials Data on Li(FeO2)2 by Materials Project},

  
  abstractNote = {Li(FeO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.48 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with twelve FeO6 octahedra and faces with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Fe–O bond distances ranging from 1.93–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are eight inequivalent O sites. In the first O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLiFe3 trigonal pyramids, edges with two equivalent OLi2Fe3 trigonal bipyramids, and edges with four OLiFe3 trigonal pyramids. In the second O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with two OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the third O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with five OLiFe3 trigonal pyramids, edges with two equivalent OLi2Fe3 trigonal bipyramids, and edges with four OLiFe3 trigonal pyramids. In the fourth O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with two OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the fifth O site, O is bonded in a 5-coordinate geometry to two Li and three Fe atoms. In the sixth O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with three OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the seventh O site, O is bonded to one Li and three Fe atoms to form OLiFe3 trigonal pyramids that share corners with three OLi2Fe3 trigonal bipyramids, corners with five OLiFe3 trigonal pyramids, edges with two OLi2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the eighth O site, O is bonded in a 5-coordinate geometry to two Li and three Fe atoms.},

  doi          = {10.17188/1686660},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1686660

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Li(FeO2)2 by Materials Project

Dataset

Li(FeO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedramore »« less
Materials Data on Li(FeO2)2 by Materials Project

Dataset

Li(FeO2)2 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with six FeO6 octahedra and edges with three FeO6 octahedra. The corner-sharing octahedra tiltmore »« less
Materials Data on Li(FeO2)2 by Materials Project

Dataset

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 Li(FeO2)2 by Materials Project

Dataset

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 Li(FeO2)2 by Materials Project

Dataset

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

Similar Records