U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaNiF5 by Materials Project
Abstract
CaNiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Ca–F bond distances ranging from 2.23–2.44 Å. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ni–F bond distances ranging from 1.85–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ni3+ atom. In the fourth F1- site, F1- is bonded in a linear geometrymore »
- Publication Date:
- Other Number(s):
- mvc-3744
- 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-Ni; CaNiF5; crystal structure
- OSTI Identifier:
- 1320690
- DOI:
- https://doi.org/10.17188/1320690
Citation Formats
Materials Data on CaNiF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320690.
Materials Data on CaNiF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320690
2020.
"Materials Data on CaNiF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320690. https://www.osti.gov/servlets/purl/1320690. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1320690,
title = {Materials Data on CaNiF5 by Materials Project},
abstractNote = {CaNiF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent NiF6 octahedra, edges with two equivalent NiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of Ca–F bond distances ranging from 2.23–2.44 Å. Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CaF7 pentagonal bipyramids, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ni–F bond distances ranging from 1.85–2.00 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Ni3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ni3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Ni3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Ni3+ atoms.},
doi = {10.17188/1320690},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}