Inorganic Solid Phases

Na12[Re12CS17(SO3)6]·48.5H2O (Na12Re12CS17[SO3]6[H2O]48.5) Crystal Structure

General Information

  • Phase Label(s): Na12Re12CS17[SO3]6[H2O]48.5
  • Structure Class(es): Chevrel phase
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR360
  • Space Group: 155
  • Phase Prototype: Na12Re12CS17[SO3]6[H2O]48.5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Sapphire 2 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfite, carbide, sulfide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 183 variables; 3056 reflections; I > 2σ(I), R = 0.0239; wR = 0.0516
  • Sample Detail(s): sample prepared from K6(Re12CS17[OH]6)[H2O]4, Na2S2O4, C2H5OH (ethanol), energy-dispersive X-ray analysis; Na/Re/S ratio 11.8/12/23.1, single crystal (determination of cell parameters), single crystal, 0.03×0.05×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na12Re12CS17[SO3]6[H2O]48.5
  • Alphabetic Formula: C[H2O]48.5Na12Re12S17[SO3]6
  • Published Formula: Na12[Re12CS17(SO3)6]·48.5H2O
  • Refined Formula: CH97Na12.02O66.50Re12S23
  • Wyckoff Sequence: 155,f17d2c5ba
  • Z Formula Units: 3
  • Density: ρ = 3.18 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_1931374

  • 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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