Materials Data on K3Na(RuO4)2 by Materials Project

doi:10.17188/1192762

Title: Materials Data on K3Na(RuO4)2 by Materials Project

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Abstract

K3Na(RuO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.19 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.18 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ru–O bond distances ranging from 1.78–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-17902

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; K3Na(RuO4)2; K-Na-O-Ru

OSTI Identifier:: 1192762

DOI:: https://doi.org/10.17188/1192762

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                    The Materials Project. Materials Data on K3Na(RuO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192762.

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                    The Materials Project. Materials Data on K3Na(RuO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192762

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                    The Materials Project. 2020.  
"Materials Data on K3Na(RuO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192762.  https://www.osti.gov/servlets/purl/1192762. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1192762,

  title        = {Materials Data on K3Na(RuO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Na(RuO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.19 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.18 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ru–O bond distances ranging from 1.78–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Ru6+ atom.},

  doi          = {10.17188/1192762},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192762

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