U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-1173011
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-K-Nb; KNb3F9; crystal structure
- OSTI Identifier:
- 1711445
- DOI:
- https://doi.org/10.17188/1711445
Citation Formats
Materials Data on KNb3F9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711445.
Materials Data on KNb3F9 by Materials Project. United States. doi:https://doi.org/10.17188/1711445
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 04:00:00 UTC 2020
@article{osti_1711445,
title = {Materials Data on KNb3F9 by 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}
}