U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K2NaAl3F12 by Materials Project
Abstract
K2NaAl3F12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.16 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.77–2.96 Å. Na1+ is bonded in a 7-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Al–F bond distances ranging from 1.76–1.87 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1195185
- 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; K2NaAl3F12; Al-F-K-Na
- OSTI Identifier:
- 1721949
- DOI:
- https://doi.org/10.17188/1721949
Citation Formats
The Materials Project. Materials Data on K2NaAl3F12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1721949.
The Materials Project. Materials Data on K2NaAl3F12 by Materials Project. United States. doi:https://doi.org/10.17188/1721949
The Materials Project. 2020.
"Materials Data on K2NaAl3F12 by Materials Project". United States. doi:https://doi.org/10.17188/1721949. https://www.osti.gov/servlets/purl/1721949. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1721949,
title = {Materials Data on K2NaAl3F12 by Materials Project},
author = {The Materials Project},
abstractNote = {K2NaAl3F12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.16 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.77–2.96 Å. Na1+ is bonded in a 7-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–2.41 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Al–F bond distances ranging from 1.78–1.86 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Al–F bond distances ranging from 1.76–1.87 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Na1+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+, one Na1+, and one Al3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one Al3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Al3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Al3+ atoms.},
doi = {10.17188/1721949},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}