Materials Data on MnH8(BrO2)2 by Materials Project

doi:10.17188/1264370

Title: Materials Data on MnH8(BrO2)2 by Materials Project

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Abstract

MnH8(O2Br)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four manganese(ii) bromide tetrahydrate molecules. Mn2+ is bonded in an octahedral geometry to four O2- and two Br1- atoms. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Mn–Br bond lengths. There are eight 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 0.98 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- atom. The H–O bond length is 0.99 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 onemore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-540545

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; MnH8(BrO2)2; Br-H-Mn-O

OSTI Identifier:: 1264370

DOI:: https://doi.org/10.17188/1264370

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                    The Materials Project. Materials Data on MnH8(BrO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264370.

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                    The Materials Project. Materials Data on MnH8(BrO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264370

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                    The Materials Project. 2020.  
"Materials Data on MnH8(BrO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264370.  https://www.osti.gov/servlets/purl/1264370. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1264370,

  title        = {Materials Data on MnH8(BrO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MnH8(O2Br)2 is alpha U structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four manganese(ii) bromide tetrahydrate molecules. Mn2+ is bonded in an octahedral geometry to four O2- and two Br1- atoms. There are a spread of Mn–O bond distances ranging from 2.19–2.29 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Mn–Br bond lengths. There are eight 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 0.98 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- atom. The H–O bond length is 0.99 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. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four 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. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ atom.},

  doi          = {10.17188/1264370},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264370

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