Inorganic Solid Phases

Na2[MnFe(CN)6] (NaMn0.5Fe0.5[CN]3) Crystal Structure

General Information

  • Phase Label(s): NaMn0.5Fe0.5[CN]3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cP14
  • Space Group: 221
  • Phase Prototype: Na(Mn0.5Fe0.5)[CN]3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 9 variables; 45 reflections, R = 0.0115; wR = 0.0281
  • Sample Detail(s): sample prepared from K3(Fe[CN]6), Mn[ClO4]2[H2O]6, NaClO4[H2O]6, spectroscopy; 22.96 wt.% C, 26.97 wt.% N, single crystal (determination of cell parameters), single crystal, 0.15×0.18×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NaMn0.5Fe0.5[CN]3
  • Alphabetic Formula: [CN]3Fe0.5Mn0.5Na
  • Published Formula: Na2[MnFe(CN)6]
  • Refined Formula: C3Fe0.50Mn0.50N3Na
  • Wyckoff Sequence: 221,e2ba
  • Z Formula Units: 1
  • Density: ρ = 1.78 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_1212613

  • 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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