Materials Data on Li2NbFe3O8 by Materials Project

doi:10.17188/1295884

Title: Materials Data on Li2NbFe3O8 by Materials Project

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Abstract

Li2NbFe3O8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are one shorter (2.01 Å) and three longer (2.05 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Nb–O bond lengths are 2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids.

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-765299

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; Li2NbFe3O8; Fe-Li-Nb-O

OSTI Identifier:: 1295884

DOI:: https://doi.org/10.17188/1295884

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                    The Materials Project. Materials Data on Li2NbFe3O8 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1295884.

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                    The Materials Project. Materials Data on Li2NbFe3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1295884

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                    The Materials Project. 2017.  
"Materials Data on Li2NbFe3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1295884.  https://www.osti.gov/servlets/purl/1295884. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1295884,

  title        = {Materials Data on Li2NbFe3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2NbFe3O8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are one shorter (2.01 Å) and three longer (2.05 Å) Li–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Nb–O bond lengths are 2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids.},

  doi          = {10.17188/1295884},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1295884

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