Inorganic Solid Phases

Cs2.5K2.5[Nb6Cl9O3(NCS)6]·2H2O; cis-[Nb6Cl9O3(NCS)6]5− (Cs2.5K2.5Nb6[SCN]6Cl9O3[H2O]2) Crystal Structure

General Information

  • Phase Label(s): Cs2.5K2.5Nb6[SCN]6Cl9O3[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP232
  • Space Group: 62
  • Phase Prototype: Cs2.5K2.5Nb6[SCN]6Cl9O3[H2O]2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker-Nonius X8 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): thiocyanate, chloride, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 281 variables; 4246 reflections; I > 2σ(I), R = 0.0622; wR = 0.1789
  • Sample Detail(s): sample prepared from ScNb6Cl13O3, K[SCN], CsCl, energy-dispersive X-ray analysis; Cs/K/Nb/Cl/S ratio 2.65/2.45/6/9.1/5.9, single crystal (determination of cell parameters), single crystal, 0.04×0.04×0.05 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cs2.5K2.5Nb6[SCN]6Cl9O3[H2O]2
  • Alphabetic Formula: Cl9Cs2.5[H2O]2K2.5Nb6O3[SCN]6
  • Published Formula: Cs2.5K2.5[Nb6Cl9O3(NCS)6]·2H2O; cis-[Nb6Cl9O3(NCS)6]5−
  • Refined Formula: C6Cl9Cs2.39H4K2.57N6Nb6O5S6
  • Wyckoff Sequence: 62,d23c12
  • Z Formula Units: 4
  • Density: ρ = 2.78 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_1603551

  • 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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