Inorganic Solid Phases

K2/3Cu[Fe(CN)6]2/3·nD2O (K0.67CuFe0.67[CN]4[D2O]3.47) Crystal Structure

General Information

  • Phase Label(s): K0.67CuFe0.67[CN]4[D2O]3.47
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF336
  • Space Group: 225
  • Phase Prototype: CuFe0.67[CN]4[H2O]4.2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; United Kingdom, Chilton-Didcot, Rutherford Appleton Laboratory, ISIS Facility, GEM (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, hydrate-D
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, Rietveld refinement, wRP = 0.010; RB = 0.003
  • Sample Detail(s): sample prepared from Cu[NO3]2, K3Fe[CN]6, K2S2O3, D2O, inductive coupled plasma method; K coefficient 0.91(5), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K0.67CuFe0.67[CN]4[D2O]3.47
  • Alphabetic Formula: [CN]4Cu[D2O]3.47Fe0.67K0.67
  • Published Formula: K2/3Cu[Fe(CN)6]2/3·nD2O
  • Refined Formula: C4.08CuD5.69Fe0.68K0.65N4.08O3.47
  • Wyckoff Sequence: 225,lgfe2cba
  • Z Formula Units: 4
  • Density: ρ = 1.96 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1043063

  • 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

    Citation copied