Materials Data on Li2Zr6MnCl15 by Materials Project

doi:10.17188/1747184

Title: Materials Data on Li2Zr6MnCl15 by Materials Project

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Abstract

Li2Zr6MnCl15 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with four equivalent ZrMnCl5 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.61 Å) and four longer (2.70 Å) Li–Cl bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, corners with four equivalent LiCl6 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Zr–Mn bond length is 2.46 Å. There are four shorter (2.62 Å) and one longer (2.76 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, edges with two equivalent LiCl6 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.42 Å. There are four shorter (2.57 Å)more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1222826

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; Li2Zr6MnCl15; Cl-Li-Mn-Zr

OSTI Identifier:: 1747184

DOI:: https://doi.org/10.17188/1747184

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                    The Materials Project. Materials Data on Li2Zr6MnCl15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1747184.

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                    The Materials Project. Materials Data on Li2Zr6MnCl15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1747184

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                    The Materials Project. 2020.  
"Materials Data on Li2Zr6MnCl15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1747184.  https://www.osti.gov/servlets/purl/1747184. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1747184,

  title        = {Materials Data on Li2Zr6MnCl15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Zr6MnCl15 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form LiCl6 octahedra that share corners with two equivalent LiCl6 octahedra, corners with four equivalent ZrMnCl5 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.61 Å) and four longer (2.70 Å) Li–Cl bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, corners with four equivalent LiCl6 octahedra, and edges with four equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The Zr–Mn bond length is 2.46 Å. There are four shorter (2.62 Å) and one longer (2.76 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent ZrMnCl5 octahedra, edges with two equivalent LiCl6 octahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.42 Å. There are four shorter (2.57 Å) and one longer (2.90 Å) Zr–Cl bond lengths. Mn is bonded in an octahedral geometry to six Zr atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a linear geometry to two equivalent Zr atoms. In the second Cl site, Cl is bonded in a square co-planar geometry to two equivalent Li and two equivalent Zr atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a T-shaped geometry to one Li and two Zr atoms.},

  doi          = {10.17188/1747184},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1747184

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