Materials Data on Na5NiSO2 by Materials Project

doi:10.17188/1193650

Title: Materials Data on Na5NiSO2 by Materials Project

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Abstract

Na5NiSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent O2- atoms. Both Na–S bond lengths are 3.02 Å. Both Na–O bond lengths are 2.31 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Na–S bond lengths are 3.24 Å. Both Na–O bond lengths are 2.29 Å. Ni1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.80 Å. S2- is bonded to twelve Na1+ atoms to form SNa12 cuboctahedra that share corners with four equivalent SNa12 cuboctahedra, faces with four equivalent SNa12 cuboctahedra, and faces with eight equivalent ONa5Ni octahedra. O2- is bonded to five Na1+ and one Ni1+ atom to form ONa5Ni octahedra that share corners with six equivalent ONa5Ni octahedra and faces with four equivalent SNa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-18912

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; Na5NiSO2; Na-Ni-O-S

OSTI Identifier:: 1193650

DOI:: https://doi.org/10.17188/1193650

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                    The Materials Project. Materials Data on Na5NiSO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193650.

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                    The Materials Project. Materials Data on Na5NiSO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193650

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                    The Materials Project. 2020.  
"Materials Data on Na5NiSO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193650.  https://www.osti.gov/servlets/purl/1193650. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1193650,

  title        = {Materials Data on Na5NiSO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5NiSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent O2- atoms. Both Na–S bond lengths are 3.02 Å. Both Na–O bond lengths are 2.31 Å. In the second Na1+ site, Na1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Na–S bond lengths are 3.24 Å. Both Na–O bond lengths are 2.29 Å. Ni1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.80 Å. S2- is bonded to twelve Na1+ atoms to form SNa12 cuboctahedra that share corners with four equivalent SNa12 cuboctahedra, faces with four equivalent SNa12 cuboctahedra, and faces with eight equivalent ONa5Ni octahedra. O2- is bonded to five Na1+ and one Ni1+ atom to form ONa5Ni octahedra that share corners with six equivalent ONa5Ni octahedra and faces with four equivalent SNa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°.},

  doi          = {10.17188/1193650},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1193650

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