Materials Data on Cs3FeF6 by Materials Project
Cs3FeF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent FeF6 octahedra. All Cs–F bond lengths are 3.42 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent FeF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.83 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–F bond lengths are 1.97 Å. F1- is bonded in a 2-coordinate geometry to five Cs1+ and one Fe3+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1722509
- Report Number(s):
- mp-1205629
- Country of Publication:
- United States
- Language:
- English
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