Inorganic Solid Phases

H3+x[Fe2+xFe3+1−x(CN)6]·yH2O, x= 0.5, y= 1 (H3.5Fe[CN]6[H2O]) Crystal Structure

General Information

  • Phase Label(s): H3.5Fe[CN]6[H2O]
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP38
  • Space Group: 162
  • Phase Prototype: H3.5Fe[CN]6[H2O]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 340 reflections; I > 5σ(I), R = 0.090; wR = 0.102
  • Sample Detail(s): chemical analysis; molar fraction 0.45(5) (Fe[CN]6)4− from chemical analysis; other phases: H and R phases, single crystal (determination of cell parameters), single crystal, 0.8×0.2 mm2 (determination of structural parameters)

Substance Summary

  • Standard Formula: H3.5Fe[CN]6[H2O]
  • Alphabetic Formula: [CN]6FeH3.5[H2O]
  • Published Formula: H3+x[Fe2+xFe3+1−x(CN)6]·yH2O, x= 0.5, y= 1
  • Refined Formula: C6FeH2N6O
  • Wyckoff Sequence: 162,lk4ba
  • Z Formula Units: 2
  • Density: ρ = 1.79 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
β11 [nm2]
β22 [nm2]
β33 [nm2]
2β12 [nm2]
2β13 [nm2]
2β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1801238

  • 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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