Materials Data on KNaV2O6 by Materials Project

doi:10.17188/1194446

Title: Materials Data on KNaV2O6 by Materials Project

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Abstract

KNaV2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Na1+, and one V5+ atom.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-19432

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; KNaV2O6; K-Na-O-V

OSTI Identifier:: 1194446

DOI:: https://doi.org/10.17188/1194446

Citation Formats


                    The Materials Project. Materials Data on KNaV2O6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194446.

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                    The Materials Project. Materials Data on KNaV2O6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194446

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                    The Materials Project. 2020.  
"Materials Data on KNaV2O6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194446.  https://www.osti.gov/servlets/purl/1194446. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1194446,

  title        = {Materials Data on KNaV2O6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNaV2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Na1+, and one V5+ atom.},

  doi          = {10.17188/1194446},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1194446

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