Materials Data on Na6Ni2C4SO16 by Materials Project

doi:10.17188/1304614

Title: Materials Data on Na6Ni2C4SO16 by Materials Project

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Abstract

Na6Ni2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–84°. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Ni–O bond lengths are 2.11 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ni2+, and one C4+ atom.

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-777027

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; Na6Ni2C4SO16; C-Na-Ni-O-S

OSTI Identifier:: 1304614

DOI:: https://doi.org/10.17188/1304614

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                    The Materials Project. Materials Data on Na6Ni2C4SO16 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1304614.

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                    The Materials Project. Materials Data on Na6Ni2C4SO16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304614

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                    The Materials Project. 2017.  
"Materials Data on Na6Ni2C4SO16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304614.  https://www.osti.gov/servlets/purl/1304614. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1304614,

  title        = {Materials Data on Na6Ni2C4SO16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na6Ni2C4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–84°. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Ni–O bond lengths are 2.11 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Ni2+, and one C4+ atom.},

  doi          = {10.17188/1304614},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1304614

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