Materials Data on Li2Fe2NiO6 by Materials Project

doi:10.17188/1304877

Title: Materials Data on Li2Fe2NiO6 by Materials Project

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Abstract

Li2Fe2NiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.08 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with three equivalent FeO6 octahedra and edges with three equivalent NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.10 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Ni4+ atom to form a mixture of distorted corner and edge-sharing OLi2Fe2Ni trigonal bipyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni4+ atom.

Authors:: The Materials Project

Publication Date:: 2020-06-05

Other Number(s):: mp-777153

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; Li2Fe2NiO6; Fe-Li-Ni-O

OSTI Identifier:: 1304877

DOI:: https://doi.org/10.17188/1304877

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                    The Materials Project. Materials Data on Li2Fe2NiO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1304877.

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                    The Materials Project. Materials Data on Li2Fe2NiO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304877

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                    The Materials Project. 2020.  
"Materials Data on Li2Fe2NiO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304877.  https://www.osti.gov/servlets/purl/1304877. Pub date:Fri Jun 05 00:00:00 EDT 2020

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@article{osti_1304877,

  title        = {Materials Data on Li2Fe2NiO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Fe2NiO6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.99 Å) and two longer (2.08 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with three equivalent FeO6 octahedra and edges with three equivalent NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.10 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Ni4+ atom to form a mixture of distorted corner and edge-sharing OLi2Fe2Ni trigonal bipyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one Ni4+ atom.},

  doi          = {10.17188/1304877},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1304877

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