Inorganic Solid Phases

YCN@C82(16)(CF3)16·0.45CS2 (Y[C82][CF3]16[CN][SCS]0.45, T = 100(2) K) Crystal Structure

General Information

  • Phase Label(s): Y[C82][CF3]16[CN][SCS]0.45
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS1240
  • Space Group: 15
  • Phase Prototype: Y[C82][CF3]16[CN][SCS]0.45
  • Measurement Detail(s): automatic diffractometer; 32000 (determination of cell parameters), automatic diffractometer; Germany, Berlin, Helmholz-Zentrum Berlin, BESSY II reactor, BL14.3 (determination of structural parameters), X-rays, synchrotron; λ = 0.0895 nm (determination of cell and structural parameters), T = 100(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fulleride, cyanide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 1398 variables; 8703 reflections; I > 2σ(I), R = 0.0588; wR = 0.1282
  • Sample Detail(s): sample prepared from YCN@C82[CF3]14−20, CF3I, single crystal (determination of cell parameters), single crystal, 0.01×0.01×0.03 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Y[C82][CF3]16[CN][SCS]0.45
  • Alphabetic Formula: [CF3]16[CN][C82][SCS]0.45Y
  • Published Formula: YCN@C82(16)(CF3)16·0.45CS2
  • Refined Formula: C99.42F48NS0.91Y
  • Wyckoff Sequence: 15,f155
  • Z Formula Units: 8
  • 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_1646145

  • 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

    Citation copied