Materials Data on Cs2ZnFe(CN)6 by Materials Project
FeCs2Zn(CN)6 crystallizes in the cubic P4_232 space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Zn(CN)6 framework. In the Cs2Zn(CN)6 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve CsN12 cuboctahedra, faces with six CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. There are a spread of Cs–N bond distances ranging from 3.71–3.74 Å. In the second Cs1+ site, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent ZnN6 octahedra. All Cs–N bond lengths are 3.73 Å. Zn2+ is bonded to six equivalent N3- atoms to form ZnN6 octahedra that share faces with eight CsN12 cuboctahedra. All Zn–N bond lengths are 2.16 Å. C+1.83+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four Cs1+, one Zn2+, and one C+1.83+ 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:
- 1275767
- Report Number(s):
- mp-570545
- Country of Publication:
- United States
- Language:
- English
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