Materials Data on KNb3F9 by Materials Project

doi:10.17188/1282842

Title: Materials Data on KNb3F9 by Materials Project

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Abstract

KNb3F9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.06–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.09–3.29 Å. There are six inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.17 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.17 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Nb–F bond distances ranging from 2.10–2.16 Å. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded tomore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-675780

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; KNb3F9; F-K-Nb

OSTI Identifier:: 1282842

DOI:: https://doi.org/10.17188/1282842

Citation Formats


                    The Materials Project. Materials Data on KNb3F9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282842.

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                    The Materials Project. Materials Data on KNb3F9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282842

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                    The Materials Project. 2020.  
"Materials Data on KNb3F9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282842.  https://www.osti.gov/servlets/purl/1282842. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1282842,

  title        = {Materials Data on KNb3F9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNb3F9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.06–3.22 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.09–3.29 Å. There are six inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.17 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.17 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Nb–F bond distances ranging from 2.10–2.16 Å. In the fourth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of Nb–F bond distances ranging from 2.10–2.17 Å. In the fifth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. In the sixth Nb+2.67+ site, Nb+2.67+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the ninth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Nb+2.67+ atoms.},

  doi          = {10.17188/1282842},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1282842

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