U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlNi3F15 by Materials Project
Abstract
Ni3AlF15 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Ni3AlF15 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six F1- atoms to form edge-sharing NiF6 octahedra. There are a spread of Ni–F bond distances ranging from 1.78–1.83 Å. In the second Ni4+ site, Ni4+ is bonded to six F1- atoms to form NiF6 octahedra that share a cornercorner with one AlF4 tetrahedra and edges with two NiF6 octahedra. There are a spread of Ni–F bond distances ranging from 1.77–2.01 Å. Al3+ is bonded to four F1- atoms to form AlF4 tetrahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Al–F bond distances ranging from 1.67–1.74 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both F–F bond lengths are 2.37 Å. In the third F1- site, F1- is bonded in a single-bond geometry to onemore »
- Publication Date:
- Other Number(s):
- mvc-6742
- 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; Al-F-Ni; AlNi3F15; crystal structure
- OSTI Identifier:
- 1322234
- DOI:
- https://doi.org/10.17188/1322234
Citation Formats
Materials Data on AlNi3F15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1322234.
Materials Data on AlNi3F15 by Materials Project. United States. doi:https://doi.org/10.17188/1322234
2020.
"Materials Data on AlNi3F15 by Materials Project". United States. doi:https://doi.org/10.17188/1322234. https://www.osti.gov/servlets/purl/1322234. Pub date:Fri Jun 05 04:00:00 UTC 2020
@article{osti_1322234,
title = {Materials Data on AlNi3F15 by Materials Project},
abstractNote = {Ni3AlF15 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Ni3AlF15 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six F1- atoms to form edge-sharing NiF6 octahedra. There are a spread of Ni–F bond distances ranging from 1.78–1.83 Å. In the second Ni4+ site, Ni4+ is bonded to six F1- atoms to form NiF6 octahedra that share a cornercorner with one AlF4 tetrahedra and edges with two NiF6 octahedra. There are a spread of Ni–F bond distances ranging from 1.77–2.01 Å. Al3+ is bonded to four F1- atoms to form AlF4 tetrahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Al–F bond distances ranging from 1.67–1.74 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent F1- atoms. Both F–F bond lengths are 2.37 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two Ni4+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two Ni4+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Ni4+ and one F1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Ni4+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to one Ni4+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Ni4+ atom.},
doi = {10.17188/1322234},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}