DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KNb3F9 by Materials Project

Abstract

KNb3F9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.21–3.26 Å. There are four 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 17–46°. There are two shorter (2.12 Å) and four longer (2.16 Å) Nb–F bond lengths. 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 9–45°. There are two shorter (2.10 Å) and four longer (2.15 Å) Nb–F bond lengths. 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 9–45°. There are two shorter (2.10 Å) and four longer (2.15 Å) Nb–F bond lengths. 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 17–46°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. There are nine inequivalent F1-more » sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the second F1- site, F1- is bonded in a linear 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 equivalent Nb+2.67+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent 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 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1173011
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:
1711445
DOI:
https://doi.org/10.17188/1711445

Citation Formats

The Materials Project. Materials Data on KNb3F9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1711445.
The Materials Project. Materials Data on KNb3F9 by Materials Project. United States. doi:https://doi.org/10.17188/1711445
The Materials Project. 2020. "Materials Data on KNb3F9 by Materials Project". United States. doi:https://doi.org/10.17188/1711445. https://www.osti.gov/servlets/purl/1711445. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1711445,
title = {Materials Data on KNb3F9 by Materials Project},
author = {The Materials Project},
abstractNote = {KNb3F9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 3.21–3.26 Å. There are four 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 17–46°. There are two shorter (2.12 Å) and four longer (2.16 Å) Nb–F bond lengths. 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 9–45°. There are two shorter (2.10 Å) and four longer (2.15 Å) Nb–F bond lengths. 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 9–45°. There are two shorter (2.10 Å) and four longer (2.15 Å) Nb–F bond lengths. 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 17–46°. There are a spread of Nb–F bond distances ranging from 2.12–2.16 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the second F1- site, F1- is bonded in a linear 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 equivalent Nb+2.67+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two Nb+2.67+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent 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 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms.},
doi = {10.17188/1711445},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}