Inorganic Solid Phases

[{Ln(H2O)4(H2O)2/3Cl1/3}3{Re4Q4(CN)12}2]·2H2O, Ln= Pr, Q= S (Pr3Re8S8[CN]24Cl[H2O]16) Crystal Structure

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General Information

  • Phase Label(s): Pr3Re8S8[CN]24Cl[H2O]16
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hP182
  • Space Group: 176
  • Phase Prototype: La3Re8S8[CN]24Cl[H2O]16
  • Measurement Detail(s): automatic diffractometer; 5560 (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 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): cyanide, chloride, sulfide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 145 variables; 2197 reflections; I > 2σ(I), R = 0.0268; wR = 0.0677
  • Sample Detail(s): sample prepared from K4(Re4S4[CN]12)[H2O]6, PrCl3[H2O]x, HCl, energy-dispersive X-ray analysis; Pr/Re/S/Cl ratio 1.3/4.0/3.6/0.5, single crystal (determination of cell parameters), single crystal, 0.01×0.03×0.32 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Pr3Re8S8[CN]24Cl[H2O]16
  • Alphabetic Formula: [CN]24Cl[H2O]16Pr3Re8S8
  • Published Formula: [{Ln(H2O)4(H2O)2/3Cl1/3}3{Re4Q4(CN)12}2]·2H2O, Ln= Pr, Q= S
  • Refined Formula: C24ClH32N24O16Pr3Re8S8
  • Wyckoff Sequence: 176,i12h5f2
  • Z Formula Units: 2
  • Density: ρ = 3.16 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
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_1633707

  • 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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