Materials Data on Li2Fe2C4Cl2O13 by Materials Project

doi:10.17188/1748727

Title: Materials Data on Li2Fe2C4Cl2O13 by Materials Project

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Abstract

Li2Fe2C4O13Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. Fe is bonded to five O and one Cl atom to form distorted corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.91–2.18 Å. The Fe–Cl bond length is 2.26 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Li and one O atom. The O–O bond length is 1.94 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-1203916

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; Li2Fe2C4Cl2O13; C-Cl-Fe-Li-O

OSTI Identifier:: 1748727

DOI:: https://doi.org/10.17188/1748727

Citation Formats


                    The Materials Project. Materials Data on Li2Fe2C4Cl2O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1748727.

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                    The Materials Project. Materials Data on Li2Fe2C4Cl2O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748727

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                    The Materials Project. 2020.  
"Materials Data on Li2Fe2C4Cl2O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748727.  https://www.osti.gov/servlets/purl/1748727. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1748727,

  title        = {Materials Data on Li2Fe2C4Cl2O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Fe2C4O13Cl2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. Fe is bonded to five O and one Cl atom to form distorted corner-sharing FeClO5 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.91–2.18 Å. The Fe–Cl bond length is 2.26 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. Both C–O bond lengths are 1.26 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Li and one O atom. The O–O bond length is 1.94 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. In the third O site, O is bonded in a tetrahedral geometry to two equivalent Li and two equivalent Fe atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom. Cl is bonded in a single-bond geometry to one Fe atom.},

  doi          = {10.17188/1748727},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1748727

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