Inorganic Solid Phases

Mn[Mn0.2Cr0.8(CN)6]·4H2O (Cr0.8Mn1.2[CN]6[H2O]4) Crystal Structure

General Information

  • Phase Label(s): Cr0.8Mn1.2[CN]6[H2O]4
  • Structure Class(es): Nasicon family, Prussian blue
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF112
  • Space Group: 225
  • Phase Prototype: (Cr0.8Mn0.2)Mn[CN]6[H2O]4
  • Measurement Detail(s): automatic diffractometer; 994 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX (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, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 14 variables; 62 reflections; I > 2σ(I), R = 0.029; wR = 0.074
  • Sample Detail(s): sample prepared from K3(Cr[CN]6), [Mn(N,N'-1,3-propylenebis(salicylideneiminato) dianion)]ClO4, chemical analysis; 21.21 wt.% C, 2.61 wt.% H, 12.3 wt.% Cr, 20.0 wt.% Mn, 24.95 wt.% N, single crystal (determination of cell parameters), single crystal, 0.28×0.28×0.28 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cr0.8Mn1.2[CN]6[H2O]4
  • Alphabetic Formula: [CN]6Cr0.8[H2O]4Mn1.2
  • Published Formula: Mn[Mn0.2Cr0.8(CN)6]·4H2O
  • Refined Formula: C6Cr0.80H7.99Mn1.20N6O3.99
  • Wyckoff Sequence: 225,ge2cba
  • Z Formula Units: 4
  • 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
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_1922761

  • 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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