Inorganic Solid Phases

C76Cln, n= 28; C76Clx, x= 28.0, 0.64Cl2 + 1.3POCl3 ([C76]Cl28[POCl3]1.3[Cl2]0.64, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): [C76]Cl28[POCl3]1.3[Cl2]0.64
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS472
  • Space Group: 15
  • Phase Prototype: [C76]Cl28[POCl3]1.3[Cl2]0.64
  • Measurement Detail(s): automatic diffractometer; 24000 (determination of cell parameters), automatic diffractometer; Germany, Berlin, Berliner Elektronen-Speicherring Gesellschaft für Synchrotronstrahlung, BESSY reactor, BL14.2 (determination of structural parameters), X-rays, synchrotron; λ = 0.09050 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fulleride, chloride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 534 variables; 2322 reflections; I > 2σ(I), R = 0.1170; wR = 0.2498
  • Sample Detail(s): sample prepared from D2-C76, PCl5, single crystal (determination of cell parameters), single crystal, 0.005×0.03×0.03 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [C76]Cl28[POCl3]1.3[Cl2]0.64
  • Alphabetic Formula: [C76]Cl28[Cl2]0.64[POCl3]1.3
  • Published Formula: C76Cln, n= 28; C76Clx, x= 28.0, 0.64Cl2 + 1.3POCl3
  • Refined Formula: C76Cl33.25O1.32P1.32
  • Wyckoff Sequence: 15,f59
  • Z Formula Units: 4
  • Density: ρ = 2.00 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_1127470

  • 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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