Inorganic Solid Phases

[Re6Se8F2(H2O)4]·12H2O (Re3Se4F[H2O]8) Crystal Structure

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General Information

  • Phase Label(s): Re3Se4F[H2O]8
  • Structure Class(es): Chevrel phase
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hR96
  • Space Group: 166
  • Phase Prototype: Mo3Cl4([OH]0.67[H2O]0.33)3[H2O]6
  • Measurement Detail(s): automatic diffractometer; 2928 (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 = 296(2) K (determination of cell parameters), T = 293(2) K (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): fluoride, selenide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 32 variables; 534 reflections, R = 0.0413; wR = 0.1120
  • Sample Detail(s): sample prepared from Cs3Re6Se8Br6[H2O], HKF2, electron microprobe analysis; Re6Se7.6F2.4; 1.90 wt.% F, single crystal (determination of cell parameters), single crystal, 0.24×0.25×0.40 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Re3Se4F[H2O]8
  • Alphabetic Formula: F[H2O]8Re3Se4
  • Published Formula: [Re6Se8F2(H2O)4]·12H2O
  • Refined Formula: FH16O8Re3Se4
  • Wyckoff Sequence: 166,ih3c
  • Z Formula Units: 6
  • Density: ρ = 4.61 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_1602491

  • 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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