Materials Data on Li2Mn3F8 by Materials Project

doi:10.17188/1295439

Title: Materials Data on Li2Mn3F8 by Materials Project

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Abstract

Li2Mn3F8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Li–F bond distances ranging from 1.91–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with four MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.10–2.28 Å. In the second Mn2+ site, 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 four shorter (2.15 Å) and two longer (2.18 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third F1- site, F1- is bonded inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-764905

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:: 1295439

DOI:: https://doi.org/10.17188/1295439

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                    The Materials Project. Materials Data on Li2Mn3F8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1295439.

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                    The Materials Project. Materials Data on Li2Mn3F8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1295439

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                    The Materials Project. 2020.  
"Materials Data on Li2Mn3F8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1295439.  https://www.osti.gov/servlets/purl/1295439. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1295439,

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

  author       = {The Materials Project},

  abstractNote = {Li2Mn3F8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine MnF6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Li–F bond distances ranging from 1.91–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with four MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.10–2.28 Å. In the second Mn2+ site, 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 four shorter (2.15 Å) and two longer (2.18 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.},

  doi          = {10.17188/1295439},

  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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Materials Data on Li2Mn3F8 (SG:58) 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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