Inorganic Solid Phases

Ca12[(Al8Si4Fe2)O32]Cl6 (Ca6Mg0.4Ti0.1Fe0.7Al3.5Si2.3Cl3O16) Crystal Structure

General Information

  • Phase Label(s): Ca6Mg0.4Ti0.1Fe0.7Al3.5Si2.3Cl3O16
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): wadalite
  • Pearson Symbol: cI128
  • Space Group: 220
  • Phase Prototype: Ca6(Al0.757Si0.243)7Cl2.7O16
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE AED2 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): silicate, chloride
  • Interpretation Detail(s): complete structure determined, least-squares refinement on F2; 31 variables; 844 reflections; F2 > 4σ(F2), R = 0.0238; wR = 0.0461
  • Sample Detail(s): wadalite sample from Germany, Rhineland-Palatinate, Eifel, Laacher See, Bellberg volcano, electron microprobe analysis; Ca12.00[(Al7.10Si4.54Fe1.34Mg0.87Ti0.15)O31.99]Cl5.84, single crystal (determination of cell parameters), single crystal, 0.13×0.14×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca6Mg0.4Ti0.1Fe0.7Al3.5Si2.3Cl3O16
  • Alphabetic Formula: Al3.5Ca6Cl3Fe0.7Mg0.4O16Si2.3Ti0.1
  • Published Formula: Ca12[(Al8Si4Fe2)O32]Cl6
  • Refined Formula: Al3.69Ca6Cl2.85Fe0.81Mg0.34O16Si2.09Ti0.08
  • Wyckoff Sequence: 220,edc2ba
  • Z Formula Units: 4
  • Density: ρ = 3.11 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1220496

  • 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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