U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2Cu3NiF10 by Materials Project
Abstract
Cs2NiCu3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 2.91–3.16 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ni–F bond distances ranging from 2.00–2.06 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.91–2.45 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1226365
- 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; Cs2Cu3NiF10; Cs-Cu-F-Ni
- OSTI Identifier:
- 1738252
- DOI:
- https://doi.org/10.17188/1738252
Citation Formats
The Materials Project. Materials Data on Cs2Cu3NiF10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738252.
The Materials Project. Materials Data on Cs2Cu3NiF10 by Materials Project. United States. doi:https://doi.org/10.17188/1738252
The Materials Project. 2020.
"Materials Data on Cs2Cu3NiF10 by Materials Project". United States. doi:https://doi.org/10.17188/1738252. https://www.osti.gov/servlets/purl/1738252. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1738252,
title = {Materials Data on Cs2Cu3NiF10 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2NiCu3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 2.91–3.16 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ni–F bond distances ranging from 2.00–2.06 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.92 Å) Cu–F bond length. In the second Cu2+ site, Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–F bond distances ranging from 1.91–2.45 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.89 Å) and two longer (1.91 Å) Cu–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cu2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Ni2+, and one Cu2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni2+, and one Cu2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni2+, and one Cu2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Cu2+ atoms.},
doi = {10.17188/1738252},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}