Materials Data on Na2MnH4(SO5)2 by Materials Project

doi:10.17188/1665738

Title: Materials Data on Na2MnH4(SO5)2 by Materials Project

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Abstract

Na2MnH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.25 Å. There are two 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mn2+, and two H1+ atoms. In the second O2- site, O2- ismore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1196197

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; Na2MnH4(SO5)2; H-Mn-Na-O-S

OSTI Identifier:: 1665738

DOI:: https://doi.org/10.17188/1665738

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                    The Materials Project. Materials Data on Na2MnH4(SO5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1665738.

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                    The Materials Project. Materials Data on Na2MnH4(SO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665738

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                    The Materials Project. 2019.  
"Materials Data on Na2MnH4(SO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665738.  https://www.osti.gov/servlets/purl/1665738. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1665738,

  title        = {Materials Data on Na2MnH4(SO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2MnH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.00 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.25 Å. There are two 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Mn2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Mn2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one H1+, and one S6+ atom.},

  doi          = {10.17188/1665738},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1665738

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