Materials Data on LiFeCSO7 by Materials Project

doi:10.17188/1300172

Title: Materials Data on LiFeCSO7 by Materials Project

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Abstract

LiFeCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.67 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2017-07-21

Other Number(s):: mp-770901

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; LiFeCSO7; C-Fe-Li-O-S

OSTI Identifier:: 1300172

DOI:: https://doi.org/10.17188/1300172

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                    The Materials Project. Materials Data on LiFeCSO7 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1300172.

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                    The Materials Project. Materials Data on LiFeCSO7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300172

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                    The Materials Project. 2017.  
"Materials Data on LiFeCSO7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300172.  https://www.osti.gov/servlets/purl/1300172. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1300172,

  title        = {Materials Data on LiFeCSO7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiFeCSO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.67 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.34 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom.},

  doi          = {10.17188/1300172},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1300172

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