Materials Data on Li6Fe2B4SO16 by Materials Project

doi:10.17188/1299843

Title: Materials Data on Li6Fe2B4SO16 by Materials Project

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Abstract

Li6Fe2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–79°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share edges with six equivalent LiO6 octahedra. 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. S is bonded to four equivalent O atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one Fe, and one B atom. In the second O site, O is bonded to three equivalent Li and one S atom to form edge-sharing OLi3S trigonal pyramids.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-770526

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; Li6Fe2B4SO16; B-Fe-Li-O-S

OSTI Identifier:: 1299843

DOI:: https://doi.org/10.17188/1299843

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                    The Materials Project. Materials Data on Li6Fe2B4SO16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299843.

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                    The Materials Project. Materials Data on Li6Fe2B4SO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1299843

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                    The Materials Project. 2020.  
"Materials Data on Li6Fe2B4SO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1299843.  https://www.osti.gov/servlets/purl/1299843. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1299843,

  title        = {Materials Data on Li6Fe2B4SO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li6Fe2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–79°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share edges with six equivalent LiO6 octahedra. 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. S is bonded to four equivalent O atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one Fe, and one B atom. In the second O site, O is bonded to three equivalent Li and one S atom to form edge-sharing OLi3S trigonal pyramids.},

  doi          = {10.17188/1299843},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1299843

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