Materials Data on Li2CrCl4 by Materials Project

doi:10.17188/1204032

Title: Materials Data on Li2CrCl4 by Materials Project

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Abstract

Li2CrCl4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six equivalent LiCl6 octahedra and corners with six equivalent CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are two shorter (2.42 Å) and two longer (2.44 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four equivalent CrCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.51–2.72 Å. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent CrCl6 octahedra, and edges with four equivalent LiCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.39–2.93 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the second Cl1- site, Cl1-more »« less

Authors:: The Materials Project

Publication Date:: Mon Aug 03 00:00:00 EDT 2020

Other Number(s):: mp-29582

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:: 1204032

DOI:: https://doi.org/10.17188/1204032

Citation Formats


                    The Materials Project. Materials Data on Li2CrCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204032.

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                    The Materials Project. Materials Data on Li2CrCl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204032

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                    The Materials Project. 2020.  
"Materials Data on Li2CrCl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1204032.  https://www.osti.gov/servlets/purl/1204032. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1204032,

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

  author       = {The Materials Project},

  abstractNote = {Li2CrCl4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six equivalent LiCl6 octahedra and corners with six equivalent CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are two shorter (2.42 Å) and two longer (2.44 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four equivalent CrCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.51–2.72 Å. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with six equivalent LiCl4 tetrahedra, edges with two equivalent CrCl6 octahedra, and edges with four equivalent LiCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.39–2.93 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Cr2+ atoms.},

  doi          = {10.17188/1204032},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Aug 03 00:00:00 EDT 2020},

  month        = {Mon Aug 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204032

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