U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCaNiF6 by Materials Project
Abstract
LiCaNiF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–F bond lengths are 2.04 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Ca–F bond lengths are 2.30 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ni–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Ni3+ atom.
- Publication Date:
- Other Number(s):
- mp-559584
- 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; Ca-F-Li-Ni; LiCaNiF6; crystal structure
- OSTI Identifier:
- 1270931
- DOI:
- https://doi.org/10.17188/1270931
Citation Formats
Materials Data on LiCaNiF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270931.
Materials Data on LiCaNiF6 by Materials Project. United States. doi:https://doi.org/10.17188/1270931
2020.
"Materials Data on LiCaNiF6 by Materials Project". United States. doi:https://doi.org/10.17188/1270931. https://www.osti.gov/servlets/purl/1270931. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1270931,
title = {Materials Data on LiCaNiF6 by Materials Project},
abstractNote = {LiCaNiF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–F bond lengths are 2.04 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Ca–F bond lengths are 2.30 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ni–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Ni3+ atom.},
doi = {10.17188/1270931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}