Inorganic Solid Phases

Ca12Al14O32[(H2O)4Cl2] (Ca6Fe0.5Al6.5ClO16[H2O]2) Crystal Structure

General Information

  • Phase Label(s): Ca6Fe0.5Al6.5ClO16[H2O]2
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): chlorkyuygenite
  • 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; Oxford Diffraction SuperNova (determination of structural parameters), X-rays, Cu Kα; λ = 0.154184 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): chloride, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 29 variables; 300 reflections, R = 0.0114; wR = 0.0301
  • Sample Detail(s): chlorkyuygenite sample from Russia, Kabardino-Balkaria, Caucasus, Verkhne-Chegemskoe plateau, electron microprobe analysis; Ca11.979(Al12.986Fe3+0.823Si0.179Ti4+0.033)O32[(H2O)3.767Cl2.234], single crystal (determination of cell parameters), single crystal, 0.02×0.03×0.03 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca6Fe0.5Al6.5ClO16[H2O]2
  • Alphabetic Formula: Al6.5Ca6ClFe0.5[H2O]2O16
  • Published Formula: Ca12Al14O32[(H2O)4Cl2]
  • Refined Formula: Al6.61Ca6Cl1.19Fe0.39H3.62O17.81
  • Wyckoff Sequence: 220,edc2ba
  • Z Formula Units: 4
  • Density: ρ = 2.94 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_1237067

  • 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