Materials Data on Mn5O9F by Materials Project

doi:10.17188/1297159

Title: Materials Data on Mn5O9F by Materials Project

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Abstract

Mn5O9F is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mn5O9F sheet oriented in the (1, 0, 0) direction. there are five inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. The Mn–F bond length is 2.30 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. The Mn–F bond length is 2.02 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distancesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-18

Other Number(s):: mp-766870

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; Mn5O9F; F-Mn-O

OSTI Identifier:: 1297159

DOI:: https://doi.org/10.17188/1297159

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                    The Materials Project. Materials Data on Mn5O9F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1297159.

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                    The Materials Project. Materials Data on Mn5O9F by Materials Project.  United States.  doi:https://doi.org/10.17188/1297159

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                    The Materials Project. 2020.  
"Materials Data on Mn5O9F by Materials Project".  United States.  doi:https://doi.org/10.17188/1297159.  https://www.osti.gov/servlets/purl/1297159. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1297159,

  title        = {Materials Data on Mn5O9F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mn5O9F is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mn5O9F sheet oriented in the (1, 0, 0) direction. there are five inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. The Mn–F bond length is 2.30 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. The Mn–F bond length is 2.02 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. The Mn–F bond length is 2.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms.},

  doi          = {10.17188/1297159},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1297159

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