Inorganic Solid Phases

Na0.34Co(II)0.45Ni(II)0.55[Fe(III)(CN)6]0.71[Fe(II)(CN)6]0.05·4.9H2O; NaaCoxNi1−x[Fe(CN)6]b·nH2O, x= 0.45 (Na0.34Fe0.76Co0.45Ni0.55[CN]4.56[H2O]4.9) Crystal Structure

General Information

  • Phase Label(s): Na0.34Fe0.76Co0.45Ni0.55[CN]4.56[H2O]4.9
  • Structure Class(es): Nasicon family, Prussian blue
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF312
  • Space Group: 225
  • Phase Prototype: Na0.27Fe0.75Ni[CN]4.5[H2O]5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW3720 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, wRP = 0.0981
  • Sample Detail(s): sample prepared from Na3Fe[CN]6, NiCl2, NaCl, CoCl2, chemical analysis, energy-dispersive X-ray analysis; 17.23 wt.% C, 2.95 wt.% H, 19.55 wt.% N; Co:Ni:Fe as 26.1:31.9:42.0, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.34Fe0.76Co0.45Ni0.55[CN]4.56[H2O]4.9
  • Alphabetic Formula: [CN]4.56Co0.45Fe0.76[H2O]4.9Na0.34Ni0.55
  • Published Formula: Na0.34Co(II)0.45Ni(II)0.55[Fe(III)(CN)6]0.71[Fe(II)(CN)6]0.05·4.9H2O; NaaCoxNi1−x[Fe(CN)6]b·nH2O, x= 0.45
  • Refined Formula: C4.56Co0.45Fe0.76H9.44N4.56Na0.34Ni0.55O6.16
  • Wyckoff Sequence: 225,lfe3cba
  • Z Formula Units: 4
  • Density: ρ = 1.95 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1628641

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

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