Materials Data on ZrMn2H12(O3F4)2 by Materials Project

doi:10.17188/1655874

Title: Materials Data on ZrMn2H12(O3F4)2 by Materials Project

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Abstract

ZrMn2H12(O3F4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZrMn2H12(O3F4)2 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.17 Å. Mn2+ is bonded to three O2- and four F1- atoms to form distorted corner-sharing MnO3F4 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. There are a spread of Mn–F bond distances ranging from 2.23–2.55 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.63 Å. In the fourth 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 fifthmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1205027

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; ZrMn2H12(O3F4)2; F-H-Mn-O-Zr

OSTI Identifier:: 1655874

DOI:: https://doi.org/10.17188/1655874

Citation Formats


                    The Materials Project. Materials Data on ZrMn2H12(O3F4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1655874.

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                    The Materials Project. Materials Data on ZrMn2H12(O3F4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655874

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                    The Materials Project. 2020.  
"Materials Data on ZrMn2H12(O3F4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655874.  https://www.osti.gov/servlets/purl/1655874. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1655874,

  title        = {Materials Data on ZrMn2H12(O3F4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrMn2H12(O3F4)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two ZrMn2H12(O3F4)2 sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.14–2.17 Å. Mn2+ is bonded to three O2- and four F1- atoms to form distorted corner-sharing MnO3F4 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.27 Å. There are a spread of Mn–F bond distances ranging from 2.23–2.55 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.63 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted water-like geometry to one Zr4+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two equivalent Mn2+ atoms.},

  doi          = {10.17188/1655874},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1655874

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