Materials Data on LiMnH2OF4 by Materials Project

doi:10.17188/1707259

Title: Materials Data on LiMnH2OF4 by Materials Project

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Abstract

LiMnH2OF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with four equivalent MnF6 octahedra and faces with two equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are one shorter (2.05 Å) and one longer (2.10 Å) Li–O bond lengths. There are two shorter (2.06 Å) and two longer (2.13 Å) Li–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiO2F4 octahedra and corners with four equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mn–F bond distances ranging from 1.87–2.20 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalentmore » Li1+ and one Mn3+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1197533

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; LiMnH2OF4; F-H-Li-Mn-O

OSTI Identifier:: 1707259

DOI:: https://doi.org/10.17188/1707259

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                    The Materials Project. Materials Data on LiMnH2OF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707259.

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                    The Materials Project. Materials Data on LiMnH2OF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707259

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                    The Materials Project. 2020.  
"Materials Data on LiMnH2OF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707259.  https://www.osti.gov/servlets/purl/1707259. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1707259,

  title        = {Materials Data on LiMnH2OF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMnH2OF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with four equivalent MnF6 octahedra and faces with two equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are one shorter (2.05 Å) and one longer (2.10 Å) Li–O bond lengths. There are two shorter (2.06 Å) and two longer (2.13 Å) Li–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiO2F4 octahedra and corners with four equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mn–F bond distances ranging from 1.87–2.20 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn3+ atom.},

  doi          = {10.17188/1707259},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1707259

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