Materials Data on Na4Mn2C4SO16 by Materials Project

doi:10.17188/1305196

Title: Materials Data on Na4Mn2C4SO16 by Materials Project

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Abstract

Na4Mn2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent MnO6 octahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.25 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. S2- is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-777623

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; Na4Mn2C4SO16; C-Mn-Na-O-S

OSTI Identifier:: 1305196

DOI:: https://doi.org/10.17188/1305196

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                    The Materials Project. Materials Data on Na4Mn2C4SO16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305196.

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                    The Materials Project. Materials Data on Na4Mn2C4SO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305196

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                    The Materials Project. 2020.  
"Materials Data on Na4Mn2C4SO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305196.  https://www.osti.gov/servlets/purl/1305196. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1305196,

  title        = {Materials Data on Na4Mn2C4SO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na4Mn2C4SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.53 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent MnO6 octahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.52 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.25 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. S2- is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn7+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn7+, and one C4+ atom.},

  doi          = {10.17188/1305196},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1305196

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