Materials Data on Li2Mn3F8 by Materials Project

doi:10.17188/1293896

Title: Materials Data on Li2Mn3F8 by Materials Project

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Abstract

Li2Mn3F8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with six equivalent MnF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.33 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is one shorter (1.95 Å) and three longer (2.04 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with four equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-763793

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; Li2Mn3F8; F-Li-Mn

OSTI Identifier:: 1293896

DOI:: https://doi.org/10.17188/1293896

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                    The Materials Project. Materials Data on Li2Mn3F8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1293896.

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                    The Materials Project. Materials Data on Li2Mn3F8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1293896

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                    The Materials Project. 2020.  
"Materials Data on Li2Mn3F8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1293896.  https://www.osti.gov/servlets/purl/1293896. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1293896,

  title        = {Materials Data on Li2Mn3F8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Mn3F8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with six equivalent MnF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.33 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent LiF6 octahedra and corners with nine equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is one shorter (1.95 Å) and three longer (2.04 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with four equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to three equivalent Mn2+ atoms.},

  doi          = {10.17188/1293896},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1293896

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Materials Data on Li2Mn3F8 (SG:58) by Materials Project

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Materials Data on Li2Mn3F8 by Materials Project

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Li2Mn3F8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent MnF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–F bond distances ranging from 1.98–2.37 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mn–F bond distances ranging from 2.10–2.52 Å. In themore »« less
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Materials Data on Li2Mn3F8 by Materials Project

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Li2Mn3F8 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There is three shorter (1.92 Å) and one longer (2.03 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with four equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.09–2.24 Å. There are two inequivalent F1- sites. In the firstmore »« less
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