Materials Data on Li2MnBr4 (SG:91) by Materials Project

doi:10.17188/1283003

Title: Materials Data on Li2MnBr4 (SG:91) by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2016-02-10

Other Number(s):: mp-676308

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Br-Li-Mn; Br4 Li2 Mn1; crystal structure; electronic bandstructure

OSTI Identifier:: 1283003

DOI:: https://doi.org/10.17188/1283003

Citation Formats


                    Materials Data on Li2MnBr4 (SG:91) by Materials Project.  United States: N. p., 2016. 
        Web.  doi:10.17188/1283003.

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                    Materials Data on Li2MnBr4 (SG:91) by Materials Project.  United States.  doi:https://doi.org/10.17188/1283003

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                    2016.  
"Materials Data on Li2MnBr4 (SG:91) by Materials Project".  United States.  doi:https://doi.org/10.17188/1283003.  https://www.osti.gov/servlets/purl/1283003. Pub date:Wed Feb 10 04:00:00 UTC 2016

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@article{osti_1283003,

  title        = {Materials Data on Li2MnBr4 (SG:91) by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1283003},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2016},

  month        = {2}

}

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DOI: https://doi.org/10.17188/1283003

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Materials Data on Li2MnBr4 by Materials Project

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Li2MnBr4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.77 Å) and two longer (2.79 Å) Li–Br bond lengths. Mn2+ is bonded to six Br1- atoms to form MnBr6 octahedra that share edges with two equivalent MnBr6 octahedra and edges with eight equivalent LiBr6 octahedra. There are two shorter (2.70 Å) and fourmore »« less
Materials Data on Li2MnBr4 by Materials Project

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Li2MnBr4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six LiBr6 octahedra, edges with four equivalent LiBr6 octahedra, and edges with four equivalent MnBr6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Li–Br bond distances ranging from 2.72–2.79 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six LiBr6 octahedra, edges with fourmore »« less
Materials Data on Li2MnBr4 by Materials Project

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Li2MnBr4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent MnBr6 octahedra, edges with two equivalent MnBr6 octahedra, and edges with six LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are two shorter (2.70 Å) and four longer (2.85 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share edges with four equivalent MnBr6 octahedramore »« less
Materials Data on Li2MnBr4 by Materials Project

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Materials Data on Li2MnBr4 by Materials Project

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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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