Materials Data on Li3Al2FeO6 by Materials Project

doi:10.17188/1300050

Title: Materials Data on Li3Al2FeO6 by Materials Project

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Abstract

Li3FeAl2O6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AlO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AlO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.09 Å) and four longer (2.18 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°.more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-770727

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; Li3Al2FeO6; Al-Fe-Li-O

OSTI Identifier:: 1300050

DOI:: https://doi.org/10.17188/1300050

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                    The Materials Project. Materials Data on Li3Al2FeO6 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1300050.

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                    The Materials Project. Materials Data on Li3Al2FeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300050

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                    The Materials Project. 2017.  
"Materials Data on Li3Al2FeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300050.  https://www.osti.gov/servlets/purl/1300050. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1300050,

  title        = {Materials Data on Li3Al2FeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3FeAl2O6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AlO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent AlO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.09 Å) and four longer (2.18 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.94 Å) and two longer (1.95 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–4°.},

  doi          = {10.17188/1300050},

  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/10.17188/1300050

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