Inorganic Solid Phases

C60X8·TiCl4, X24= 4.0Br + 4.0Cl (Ti[C60]Br4Cl8, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): Ti[C60]Br4Cl8
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP292
  • Space Group: 14
  • Phase Prototype: Ti[C60]Br4Cl8
  • Measurement Detail(s): automatic diffractometer; 52000 (determination of cell parameters), automatic diffractometer; Germany, Berlin, Berliner Elektronen-Speicherring Gesellschaft für Synchrotronstrahlung, BESSY reactor, BL14.1 (determination of structural parameters), X-rays, synchrotron; λ = 0.090500 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fulleride, bromide, chloride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 667 variables; 7817 reflections; I > 2σ(I), R = 0.0412; wR = 0.1085
  • Sample Detail(s): sample prepared from C60, TiCl4, Br2, single crystal (determination of cell parameters), single crystal, 0.03×0.05×0.05 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ti[C60]Br4Cl8
  • Alphabetic Formula: Br4[C60]Cl8Ti
  • Published Formula: C60X8·TiCl4, X24= 4.0Br + 4.0Cl
  • Refined Formula: Br3.99C60Cl8.01Ti
  • Wyckoff Sequence: 14,e73
  • Z Formula Units: 4
  • Density: ρ = 2.16 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_1628908

  • 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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