Materials Data on Li2Mn3F8 by Materials Project

doi:10.17188/1302968

Title: Materials Data on Li2Mn3F8 by Materials Project

Dataset
Other Related Research

Abstract

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 the second Mn2+ site, Mn2+ is bonded to four equivalent F1- atoms to form MnF4 tetrahedra that share corners with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. All Mn–F bond lengths are 2.02 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.15 Å) and four longer (2.54 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the second F1- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-775259

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:: 1302968

DOI:: https://doi.org/10.17188/1302968

Citation Formats


                    The Materials Project. Materials Data on Li2Mn3F8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302968.

Copy to clipboard


                    The Materials Project. Materials Data on Li2Mn3F8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1302968

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Li2Mn3F8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1302968.  https://www.osti.gov/servlets/purl/1302968. Pub date:Mon Aug 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1302968,

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

  author       = {The Materials Project},

  abstractNote = {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 the second Mn2+ site, Mn2+ is bonded to four equivalent F1- atoms to form MnF4 tetrahedra that share corners with eight equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. All Mn–F bond lengths are 2.02 Å. In the third Mn2+ site, Mn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.15 Å) and four longer (2.54 Å) Mn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the third F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted FLiMn3 tetrahedra that share corners with eleven FLi2Mn2 tetrahedra and edges with two FLiMn3 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with eight FLi2Mn2 tetrahedra and edges with four FLiMn3 tetrahedra.},

  doi          = {10.17188/1302968},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1302968

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

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

Dataset The Materials Project

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
Materials Data on Li2Mn3F8 by Materials Project

Dataset The Materials Project

Li2Mn3F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent MnF6 octahedra and corners with five MnF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–F bond distances ranging from 1.90–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, corners with five MnF5 trigonal bipyramids, andmore »« less
Materials Data on Li2Mn3F8 by Materials Project

Dataset The Materials Project

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
Materials Data on Li2Mn3F8 by Materials Project

Dataset The Materials Project

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 themore »« less
Materials Data on Li2Mn3F8 by Materials Project

Dataset The Materials Project

Li2Mn3F8 is Marcasite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.05 Å) and three longer (2.63 Å) Li–F bond lengths. Mn2+ is bonded to six F1- atoms to form edge-sharing MnF6 octahedra. There are two shorter (2.12 Å) and four longer (2.15 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Mn2+ atoms. In the second F1- site, F1- is bonded inmore »« less

Similar Records