Materials Data on Li2Fe(BO3)2 by Materials Project

doi:10.17188/1305798

Title: Materials Data on Li2Fe(BO3)2 by Materials Project

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Abstract

Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are six inequivalent O sites. In the firstmore »« less

Authors:: The Materials Project

Publication Date:: Thu Jun 04 00:00:00 EDT 2020

Other Number(s):: mp-778811

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; Li2Fe(BO3)2; B-Fe-Li-O

OSTI Identifier:: 1305798

DOI:: https://doi.org/10.17188/1305798

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                    The Materials Project. Materials Data on Li2Fe(BO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305798.

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                    The Materials Project. Materials Data on Li2Fe(BO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305798

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                    The Materials Project. 2020.  
"Materials Data on Li2Fe(BO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305798.  https://www.osti.gov/servlets/purl/1305798. Pub date:Thu Jun 04 00:00:00 EDT 2020

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@article{osti_1305798,

  title        = {Materials Data on Li2Fe(BO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the second Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li and two B atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li, one Fe, and one B atom. In the third O site, O is bonded to two equivalent Li, one Fe, and one B atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent OLi2FeB tetrahedra and corners with four equivalent OLi2Fe2 trigonal pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Fe, and one B atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li and one B atom. In the sixth O site, O is bonded to two Li and two equivalent Fe atoms to form OLi2Fe2 trigonal pyramids that share corners with four equivalent OLi2FeB tetrahedra and corners with two equivalent OLi2Fe2 trigonal pyramids.},

  doi          = {10.17188/1305798},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jun 04 00:00:00 EDT 2020},

  month        = {Thu Jun 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1305798

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Materials Data on Li2Fe(BO3)2 by Materials Project

Dataset The Materials Project

Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one FeO5 trigonal bipyramid, corners withmore »« less
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Materials Data on Li2Fe(BO3)2 by Materials Project

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Li2Fe(BO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (2.04 Å) and three longer (2.39 Å) Li–O bond lengths. Fe is bonded in an octahedral geometry to six equivalent O atoms. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. O is bonded in a 4-coordinate geometry to two equivalent Li, one Fe, and one B atom.

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