Inorganic Solid Phases

Cs4[Nb6Cl12(CN)6]·H2O (Cs2Nb3[CN]3Cl6[H2O]0.5) Crystal Structure

General Information

  • Phase Label(s): Cs2Nb3[CN]3Cl6[H2O]0.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS72
  • Space Group: 12
  • Phase Prototype: Cs2Nb3[CN]3Cl6[H2O]0.5
  • Measurement Detail(s): automatic diffractometer; 3691 (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, chloride, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 92 variables; 3729 reflections; I > 2σ(I), R = 0.0395; wR = 0.0826
  • Sample Detail(s): sample prepared from CsLuNb6Cl18, KCN, CsCl, energy-dispersive X-ray analysis; composition confirmed; no Lu, K detected, single crystal (determination of cell parameters), single crystal, 0.45×0.50×0.55 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cs2Nb3[CN]3Cl6[H2O]0.5
  • Alphabetic Formula: [CN]3Cl6Cs2[H2O]0.5Nb3
  • Published Formula: Cs4[Nb6Cl12(CN)6]·H2O
  • Refined Formula: C3Cl6Cs2H0.88N3Nb3O0.44
  • Wyckoff Sequence: 12,j6i5h
  • Z Formula Units: 4
  • Density: ρ = 3.42 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_1906134

  • 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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