Materials Data on NaCoH4SO6F by Materials Project

doi:10.17188/1663947

Title: Materials Data on NaCoH4SO6F by Materials Project

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Abstract

NaCoH4SO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent CoO4F2 octahedra, corners with three equivalent SO4 tetrahedra, and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.34–2.69 Å. The Na–F bond length is 2.21 Å. Co2+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra, corners with two equivalent NaO5F pentagonal pyramids, corners with two equivalent SO4 tetrahedra, and edges with two equivalent NaO5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. Both Co–F bond lengths are 2.03 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+more »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1193789

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; NaCoH4SO6F; Co-F-H-Na-O-S

OSTI Identifier:: 1663947

DOI:: https://doi.org/10.17188/1663947

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                    The Materials Project. Materials Data on NaCoH4SO6F by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1663947.

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                    The Materials Project. Materials Data on NaCoH4SO6F by Materials Project.  United States.  doi:https://doi.org/10.17188/1663947

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                    The Materials Project. 2019.  
"Materials Data on NaCoH4SO6F by Materials Project".  United States.  doi:https://doi.org/10.17188/1663947.  https://www.osti.gov/servlets/purl/1663947. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1663947,

  title        = {Materials Data on NaCoH4SO6F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaCoH4SO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent CoO4F2 octahedra, corners with three equivalent SO4 tetrahedra, and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.34–2.69 Å. The Na–F bond length is 2.21 Å. Co2+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra, corners with two equivalent NaO5F pentagonal pyramids, corners with two equivalent SO4 tetrahedra, and edges with two equivalent NaO5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. Both Co–F bond lengths are 2.03 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CoO4F2 octahedra and corners with three equivalent NaO5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Co2+, and two H1+ atoms. F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Co2+ atoms.},

  doi          = {10.17188/1663947},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1663947

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