Materials Data on Li2Fe2(CO3)3 by Materials Project

doi:10.17188/1751091

Title: Materials Data on Li2Fe2(CO3)3 by Materials Project

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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-1302307

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; C-Fe-Li-O; Li2Fe2(CO3)3; crystal structure

OSTI Identifier:: 1751091

DOI:: https://doi.org/10.17188/1751091

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                    Materials Data on Li2Fe2(CO3)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1751091.

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                    Materials Data on Li2Fe2(CO3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1751091

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                    2020.  
"Materials Data on Li2Fe2(CO3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1751091.  https://www.osti.gov/servlets/purl/1751091. Pub date:Wed Apr 29 04:00:00 UTC 2020

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@article{osti_1751091,

  title        = {Materials Data on Li2Fe2(CO3)3 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          = {10.17188/1751091},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1751091

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Materials Data on Li2Fe2(CO3)3 by Materials Project

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Li2Fe2(CO3)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.64 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.12–2.73 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are four shorter (2.14 Å) and two longer (2.16 Å) Fe–O bondmore »« less
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Li2Fe2(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.18 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–Omore »« less
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