Materials Data on Li3FeBO4 by Materials Project

doi:10.17188/1305745

Title: Materials Data on Li3FeBO4 by Materials Project

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Abstract

Li3FeBO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.23 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-778748

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; Li3FeBO4; B-Fe-Li-O

OSTI Identifier:: 1305745

DOI:: https://doi.org/10.17188/1305745

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                    The Materials Project. Materials Data on Li3FeBO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305745.

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                    The Materials Project. Materials Data on Li3FeBO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305745

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                    The Materials Project. 2020.  
"Materials Data on Li3FeBO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305745.  https://www.osti.gov/servlets/purl/1305745. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1305745,

  title        = {Materials Data on Li3FeBO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3FeBO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.22 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.23 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one B3+ atom.},

  doi          = {10.17188/1305745},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1305745

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