Inorganic Solid Phases

Na2Fe(CN)5(NO)·1.45D2O·0.55H2O (Na2Fe[NO][CN]5[H2O]0.55[D2O]1.45, T = 11 K) Crystal Structure

General Information

  • Phase Label(s): Na2Fe[NO][CN]5[H2O]0.55[D2O]1.45
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP68
  • Space Group: 58
  • Phase Prototype: Na2Fe[CN]5[NO][H2O]2
  • Measurement Detail(s): automatic diffractometer; 8 (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Intense Pulsed Neutron Source, SCD (determination of structural parameters), X-rays (determination of cell parameters), neutrons, time-of-flight (determination of structural parameters), T = 11 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, hydrate-D
  • Interpretation Detail(s): positions of non-H atoms determined; temperature dependence studied, full-matrix least-squares refinement; 131 variables; 6343 reflections, R = 0.058; wR = 0.051
  • Sample Detail(s): sample prepared from Na2Fe[CN]5[NO], D2O, single crystal (determination of cell parameters), single crystal, 1.0×2.0×3.0 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na2Fe[CN]5[NO][H2O]0.55[D2O]1.45
  • Alphabetic Formula: [CN]5[D2O]1.45Fe[H2O]0.55[NO]Na2
  • Published Formula: Na2Fe(CN)5(NO)·1.45D2O·0.55H2O
  • Refined Formula: C5D2.90FeH1.10N6Na2O3
  • Wyckoff Sequence: 58,h5g5fe
  • Z Formula Units: 4
  • Density: ρ = 1.77 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]

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_1904463

  • 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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