Materials Data on LiFeCl4 by Materials Project

doi:10.17188/1682774

Title: Materials Data on LiFeCl4 by Materials Project

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Abstract

LiFeCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with two equivalent FeCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with two equivalent FeCl4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–Cl bond distances ranging from 2.49–2.89 Å. Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with two equivalent LiCl6 octahedra and edges with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–Cl bond distances ranging from 2.20–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+more » and one Fe3+ atom.« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1210931

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; LiFeCl4; Cl-Fe-Li

OSTI Identifier:: 1682774

DOI:: https://doi.org/10.17188/1682774

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                    The Materials Project. Materials Data on LiFeCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1682774.

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                    The Materials Project. Materials Data on LiFeCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1682774

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                    The Materials Project. 2020.  
"Materials Data on LiFeCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1682774.  https://www.osti.gov/servlets/purl/1682774. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1682774,

  title        = {Materials Data on LiFeCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiFeCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with two equivalent FeCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with two equivalent FeCl4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–Cl bond distances ranging from 2.49–2.89 Å. Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with two equivalent LiCl6 octahedra and edges with two equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–Cl bond distances ranging from 2.20–2.24 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one Fe3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom.},

  doi          = {10.17188/1682774},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1682774

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