Materials Data on KNaSO4 by Materials Project

doi:10.17188/1268870

Title: Materials Data on KNaSO4 by Materials Project

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Abstract

KNaSO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.81 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.46 Å) and three longer (1.51 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 three equivalent K1+, two Na1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and one S6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-16

Other Number(s):: mp-555552

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; KNaSO4; K-Na-O-S

OSTI Identifier:: 1268870

DOI:: https://doi.org/10.17188/1268870

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                    The Materials Project. Materials Data on KNaSO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268870.

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                    The Materials Project. Materials Data on KNaSO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268870

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                    The Materials Project. 2020.  
"Materials Data on KNaSO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268870.  https://www.osti.gov/servlets/purl/1268870. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1268870,

  title        = {Materials Data on KNaSO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNaSO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.81 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.46 Å) and three longer (1.51 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 three equivalent K1+, two Na1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and one S6+ atom.},

  doi          = {10.17188/1268870},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1268870

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