Materials Data on KAlNiF6 by Materials Project
Abstract
KNiAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to six F1- atoms to form distorted KF6 octahedra that share corners with six equivalent NiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of K–F bond distances ranging from 2.82–3.34 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent AlF6 octahedra, and corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are two shorter (1.99 Å) and four longer (2.03 Å) Ni–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 32–74°. There is four shorter (1.81 Å) and two longer (1.85 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Al3+ atoms. In the second F1- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1223554
- 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; KAlNiF6; Al-F-K-Ni
- OSTI Identifier:
- 1680500
- DOI:
- https://doi.org/10.17188/1680500
Citation Formats
The Materials Project. Materials Data on KAlNiF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680500.
The Materials Project. Materials Data on KAlNiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1680500
The Materials Project. 2020.
"Materials Data on KAlNiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1680500. https://www.osti.gov/servlets/purl/1680500. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1680500,
title = {Materials Data on KAlNiF6 by Materials Project},
author = {The Materials Project},
abstractNote = {KNiAlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded to six F1- atoms to form distorted KF6 octahedra that share corners with six equivalent NiF6 octahedra and corners with six equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of K–F bond distances ranging from 2.82–3.34 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent AlF6 octahedra, and corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are two shorter (1.99 Å) and four longer (2.03 Å) Ni–F bond lengths. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 32–74°. There is four shorter (1.81 Å) and two longer (1.85 Å) Al–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one Al3+ atom.},
doi = {10.17188/1680500},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}