Materials Data on MnH6(OF)3 by Materials Project

doi:10.17188/1287807

Title: Materials Data on MnH6(OF)3 by Materials Project

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Abstract

MnH6(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MnH6(OF)3 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.17 Å. There is two shorter (1.90 Å) and two longer (1.92 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.03 Å) and two longer (2.15 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.86 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 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. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-735521

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; MnH6(OF)3; F-H-Mn-O

OSTI Identifier:: 1287807

DOI:: https://doi.org/10.17188/1287807

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                    The Materials Project. Materials Data on MnH6(OF)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287807.

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                    The Materials Project. Materials Data on MnH6(OF)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287807

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                    The Materials Project. 2020.  
"Materials Data on MnH6(OF)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287807.  https://www.osti.gov/servlets/purl/1287807. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1287807,

  title        = {Materials Data on MnH6(OF)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnH6(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MnH6(OF)3 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.17 Å. There is two shorter (1.90 Å) and two longer (1.92 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.03 Å) and two longer (2.15 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.86 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 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 fourth 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 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 trigonal planar geometry to one Mn3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mn3+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom.},

  doi          = {10.17188/1287807},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1287807

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