Materials Data on K2YNb5O15 by Materials Project

doi:10.17188/1270281

Title: Materials Data on K2YNb5O15 by Materials Project

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Abstract

K2YNb5O15 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.37 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Y–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OY2Nb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-558325

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; K2YNb5O15; K-Nb-O-Y

OSTI Identifier:: 1270281

DOI:: https://doi.org/10.17188/1270281

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                    The Materials Project. Materials Data on K2YNb5O15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270281.

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                    The Materials Project. Materials Data on K2YNb5O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270281

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                    The Materials Project. 2020.  
"Materials Data on K2YNb5O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270281.  https://www.osti.gov/servlets/purl/1270281. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1270281,

  title        = {Materials Data on K2YNb5O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2YNb5O15 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.37 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Y–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OY2Nb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent K1+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1270281},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270281

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