Materials Data on MnFeH14O7F5 by Materials Project

doi:10.17188/1288324

Title: Materials Data on MnFeH14O7F5 by Materials Project

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Abstract

(MnFeH12O6F5)2(H2)2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight hydrogen molecules, eight water molecules, and one MnFeH12O6F5 framework. In the MnFeH12O6F5 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.31 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.17 Å) Mn–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Fe–O bond lengths are 2.09 Å. There is two shorter (1.95 Å) and two longer (1.96 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.92–2.04 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: Thu Dec 07 00:00:00 EST 2017

Other Number(s):: mp-744767

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; MnFeH14O7F5; F-Fe-H-Mn-O

OSTI Identifier:: 1288324

DOI:: https://doi.org/10.17188/1288324

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                    The Materials Project. Materials Data on MnFeH14O7F5 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1288324.

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                    The Materials Project. Materials Data on MnFeH14O7F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288324

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                    The Materials Project. 2017.  
"Materials Data on MnFeH14O7F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288324.  https://www.osti.gov/servlets/purl/1288324. Pub date:Thu Dec 07 00:00:00 EST 2017

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@article{osti_1288324,

  title        = {Materials Data on MnFeH14O7F5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(MnFeH12O6F5)2(H2)2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight hydrogen molecules, eight water molecules, and one MnFeH12O6F5 framework. In the MnFeH12O6F5 framework, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.31 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.17 Å) Mn–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Fe–O bond lengths are 2.09 Å. There is two shorter (1.95 Å) and two longer (1.96 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.92–2.04 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.67 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.56 Å. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.64 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and two H1+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Fe3+ and two H1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and one H1+ atom.},

  doi          = {10.17188/1288324},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Dec 07 00:00:00 EST 2017},

  month        = {Thu Dec 07 00:00:00 EST 2017}

}

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DOI: https://doi.org/10.17188/1288324

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