Inorganic Solid Phases

[{Yb(H2O)3}{Re6Se8(CN)6}]·3.5H2O (Yb2Re12Se16[CN]12[H2O]13) Crystal Structure

General Information

  • Phase Label(s): Yb2Re12Se16[CN]12[H2O]13
  • Structure Class(es): Chevrel phase
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP134
  • Space Group: 14
  • Phase Prototype: Tb2Re12Se16[CN]12[H2O]13
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens P4 (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): cyanide, selenide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 230 variables; 3053 reflections; F > 4σ(F), R = 0.0562; wR = 0.1266
  • Sample Detail(s): sample prepared from K4(Re6Se8[CN]6)[H2O]3.5, YbCl3[H2O]x, oxalic acid, HCl, chemical analysis; Yb/Re/Se ratio 1.3/6.0/8.2, single crystal (determination of cell parameters), single crystal, 0.10×0.18×0.48 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Yb2Re12Se16[CN]12[H2O]13
  • Alphabetic Formula: [CN]12[H2O]13Re12Se16Yb2
  • Published Formula: [{Yb(H2O)3}{Re6Se8(CN)6}]·3.5H2O
  • Refined Formula: C12H26N12O13Re12Se16Yb2
  • Wyckoff Sequence: 14,e33b
  • Z Formula Units: 2
  • Density: ρ = 5.19 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_1024319

  • 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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