Materials Data on Li2CrCl4 by Materials Project

doi:10.17188/1273890

Title: Materials Data on Li2CrCl4 by Materials Project

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Abstract

Li2CrCl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with four equivalent LiCl6 octahedra, and edges with four equivalent CrCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.54 Å) and two longer (2.79 Å) Li–Cl bond lengths. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share edges with two equivalent CrCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are four shorter (2.40 Å) and two longer (2.85 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cr2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Cr2+ atom to form a mixture of edge and corner-sharing ClLi4Cr square pyramids.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-567474

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; Li2CrCl4; Cl-Cr-Li

OSTI Identifier:: 1273890

DOI:: https://doi.org/10.17188/1273890

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                    The Materials Project. Materials Data on Li2CrCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273890.

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                    The Materials Project. Materials Data on Li2CrCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273890

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                    The Materials Project. 2020.  
"Materials Data on Li2CrCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273890.  https://www.osti.gov/servlets/purl/1273890. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1273890,

  title        = {Materials Data on Li2CrCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2CrCl4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with four equivalent LiCl6 octahedra, and edges with four equivalent CrCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.54 Å) and two longer (2.79 Å) Li–Cl bond lengths. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share edges with two equivalent CrCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are four shorter (2.40 Å) and two longer (2.85 Å) Cr–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cr2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Cr2+ atom to form a mixture of edge and corner-sharing ClLi4Cr square pyramids.},

  doi          = {10.17188/1273890},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1273890

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