Inorganic Solid Phases

Ba[Fe(CN)5(NO)]·3H2O (BaFe[CN]5[NO][H2O]3 lt, T = 20 K) Crystal Structure

General Information

  • Phase Label(s): BaFe[CN]5[NO][H2O]3 lt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: aP136
  • Space Group: 1
  • Phase Prototype: BaFe[CN]5[NO][H2O]3
  • Measurement Detail(s): automatic diffractometer; 32 (determination of cell parameters), automatic diffractometer; France, Saclay, Laboratoire Léon Brillouin LLB, ORPHEE reactor, 6T2 (determination of structural parameters), neutrons; λ = 0.1548 nm (determination of cell and structural parameters), T = 20 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 565 variables; 2676 reflections; I > 2σ(I), R = 0.068; wR = 0.072
  • Sample Detail(s): single crystal (determination of cell parameters), single crystal, 1.5×2.5×5.5 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: BaFe[CN]5[NO][H2O]3
  • Alphabetic Formula: Ba[CN]5Fe[H2O]3[NO]
  • Published Formula: Ba[Fe(CN)5(NO)]·3H2O
  • Refined Formula: BaC5FeH6N6O4
  • Wyckoff Sequence: 1,a136
  • Z Formula Units: 8
  • Density: ρ = 2.13 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_1005181

  • 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