Inorganic Solid Phases

Ti3Cl[Ru(CN)6]2·10H2O (TiRu0.67[CN]4Cl0.33[H2O]3.3) Crystal Structure

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General Information

  • Phase Label(s): TiRu0.67[CN]4Cl0.33[H2O]3.3
  • Structure Class(es): Nasicon family, Prussian blue
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: cF112
  • Space Group: 225
  • Phase Prototype: TiFe0.67[CN]4Cl0.33[H2O]3.3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS D8 ADVANCE (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): cyanide, chloride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement; 23 variables, wRP = 0.0708; RB = 0.0745
  • Sample Detail(s): sample prepared from K4(Ru[CN]6)[H2O]3, Ti3+ salt, chemical analysis; 4.21 wt.% Cl, 16.39 wt.% C, 2.28 wt.% H, 19.02 wt.% N, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: TiRu0.67[CN]4Cl0.33[H2O]3.3
  • Alphabetic Formula: [CN]4Cl0.33[H2O]3.3Ru0.67Ti
  • Published Formula: Ti3Cl[Ru(CN)6]2·10H2O
  • Refined Formula: C3.90Cl0.30H7.04N3.90O3.52Ru0.65Ti
  • Wyckoff Sequence: 225,e4cba
  • Z Formula Units: 4
  • Density: ρ = 1.68 Mg·m−3
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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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1931099

  • 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)

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