Materials Data on NaFeSO4F by Materials Project

doi:10.17188/1685357

Title: Materials Data on NaFeSO4F by Materials Project

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Abstract

NaFeSO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.45–2.90 Å. The Na–F bond length is 2.20 Å. Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.20 Å) and two longer (2.22 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one S6+ atom. F1- is bonded in a trigonal planarmore »« less

Authors:: The Materials Project

Publication Date:: 2019-06-06

Other Number(s):: mp-1105952

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; NaFeSO4F; F-Fe-Na-O-S

OSTI Identifier:: 1685357

DOI:: https://doi.org/10.17188/1685357

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                    The Materials Project. Materials Data on NaFeSO4F by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1685357.

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                    The Materials Project. Materials Data on NaFeSO4F by Materials Project.  United States.  doi:https://doi.org/10.17188/1685357

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                    The Materials Project. 2019.  
"Materials Data on NaFeSO4F by Materials Project".  United States.  doi:https://doi.org/10.17188/1685357.  https://www.osti.gov/servlets/purl/1685357. Pub date:Thu Jun 06 00:00:00 EDT 2019

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@article{osti_1685357,

  title        = {Materials Data on NaFeSO4F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaFeSO4F crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.45–2.90 Å. The Na–F bond length is 2.20 Å. Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.20 Å) and two longer (2.22 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one S6+ atom. F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Fe2+ atoms.},

  doi          = {10.17188/1685357},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1685357

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