Inorganic Solid Phases

Cs5[Re4.21Mo1.79S8(CN)6]·2H2O (Cs5Mo1.64Re4.36S8[CN]6[H2O]2, T = 211 K) Crystal Structure

General Information

  • Phase Label(s): Cs5Mo1.64Re4.36S8[CN]6[H2O]2
  • Structure Class(es): Chevrel phase
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP76
  • Space Group: 165
  • Phase Prototype: Cs5(Mo0.30Re0.71)6S8[CN]6[H2O]2
  • Measurement Detail(s): automatic diffractometer; 42 (determination of cell parameters), automatic diffractometer; STOE STADI 4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 211 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, sulfide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 60 variables; 808 reflections; F > 4σ(F), R = 0.0378; wR = 0.0903
  • Sample Detail(s): sample prepared from Re3MoS4Te4, KCN, energy-dispersive X-ray analysis; Cs/Re/Mo/S ratio 5.05/4.20/1.80/7.90, twinned crystal (determination of cell parameters), twinned crystal, 0.10×0.14×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cs5Mo1.79Re4.21S8[CN]6[H2O]2
  • Alphabetic Formula: [CN]6Cs5[H2O]2Mo1.79Re4.21S8
  • Published Formula: Cs5[Re4.21Mo1.79S8(CN)6]·2H2O
  • Refined Formula: C6Cs5H4Mo1.79N6O2Re4.21S8
  • Wyckoff Sequence: 165,g5d3c
  • Z Formula Units: 2
  • Density: ρ = 4.32 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_1938341

  • 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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