Materials Data on K3Nb3(BO6)2 by Materials Project

doi:10.17188/1270514

Title: Materials Data on K3Nb3(BO6)2 by Materials Project

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Abstract

K3Nb3B2O12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.25 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There are a spread of Nb–O bond distances ranging from 1.87–2.18 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Nb5+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-558828

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; K3Nb3(BO6)2; B-K-Nb-O

OSTI Identifier:: 1270514

DOI:: https://doi.org/10.17188/1270514

Citation Formats


                    The Materials Project. Materials Data on K3Nb3(BO6)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270514.

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                    The Materials Project. Materials Data on K3Nb3(BO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270514

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                    The Materials Project. 2020.  
"Materials Data on K3Nb3(BO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270514.  https://www.osti.gov/servlets/purl/1270514. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1270514,

  title        = {Materials Data on K3Nb3(BO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Nb3B2O12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.25 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There are a spread of Nb–O bond distances ranging from 1.87–2.18 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+, one Nb5+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Nb5+ atoms.},

  doi          = {10.17188/1270514},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270514

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