Inorganic Solid Phases

Cs0.97Cu[Fe(CN)6]0.99·1.1H2O (Cs0.97CuFe0.99[CN]5.94[H2O]1.1, T = 300 K) Crystal Structure

General Information

  • Phase Label(s): Cs0.97CuFe0.99[CN]5.94[H2O]1.1
  • Structure Class(es): Nasicon family, Prussian blue
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tI40
  • Space Group: 119
  • Phase Prototype: Cs0.97CuFe0.99[CN]5.94[H2O]1.1
  • Measurement Detail(s): automatic diffractometer; Japan, Hyogo, Japan Synchrotron Radiation Research Institute, SPring-8, BL02B2 (determination of structural parameters), X-rays, synchrotron; λ = 0.050208 nm (determination of structural parameters), T = 300 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, wRP = 0.0674; RB = 0.0295
  • Sample Detail(s): sample prepared from CsCl, CuCl2[H2O]2, K3(Fe[CN]6), chemical analysis, inductive coupled plasma method; 30.5 wt.% Cs, 15.1 wt.% Cu, 13.1 wt.% Fe, 16.9 at.% C, 0.5 wt.% H, 19.7 wt.% N, powder (determination of structural parameters)

Substance Summary

  • Standard Formula: Cs0.97CuFe0.99[CN]5.94[H2O]1.1
  • Alphabetic Formula: [CN]5.94Cs0.97CuFe0.99[H2O]1.1
  • Published Formula: Cs0.97Cu[Fe(CN)6]0.99·1.1H2O
  • Refined Formula: C5.94Cs0.97CuFe0.99H1.16N5.94O0.58
  • Wyckoff Sequence: 119,g2f2e2dcba
  • Z Formula Units: 2
  • Density: ρ = 2.49 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

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1021564

  • 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)

  • Cite this content

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