Materials Data on CsAlCuF6 by Materials Project
CsCuAlF6 crystallizes in the orthorhombic Pnma 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 3.11–3.15 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Cu–F bond distances ranging from 1.96–2.12 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1262901
- Report Number(s):
- mp-510370
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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