Materials Data on K3Nb3Si2O13 by Materials Project

doi:10.17188/1192311

Title: Materials Data on K3Nb3Si2O13 by Materials Project

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Abstract

K3Nb3Si2O13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.37 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to fifteen O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-17059

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; K3Nb3Si2O13; K-Nb-O-Si

OSTI Identifier:: 1192311

DOI:: https://doi.org/10.17188/1192311

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                    The Materials Project. Materials Data on K3Nb3Si2O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192311.

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                    The Materials Project. Materials Data on K3Nb3Si2O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192311

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                    The Materials Project. 2020.  
"Materials Data on K3Nb3Si2O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192311.  https://www.osti.gov/servlets/purl/1192311. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1192311,

  title        = {Materials Data on K3Nb3Si2O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Nb3Si2O13 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.37 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to fifteen O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.29 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of Nb–O bond distances ranging from 1.98–2.07 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent NbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Nb5+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1192311},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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